Lookup tables available
Lookup tables are avilable for the following basis set/functional combinations:
3B69
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HF
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b-lyp
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b-p
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b3-lyp
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b97-d
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b97m-d3bj-noD
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bh-lyp
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m06-2x
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m06-l
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olyp
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pbe
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pbe0
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revpbe
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revtpss
|
scan
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tpss
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tpssh
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wb97m-d3bj
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wb97x
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wb97x-d3
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wb97x-d3bj-noD
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6-31G |
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6-31Gs |
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6-31Gs025 |
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6-31Gss |
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6-31Gss025015 |
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DZ |
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DZP |
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DZVP-DFT |
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YES
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DZVP-DFT+def2-TZVP |
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DZVP-DFT-ECP-KrXe |
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DZVP-DFT-ECP-Xe |
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DZVP-GGA |
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GrimmeVDZP |
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MIDI |
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MIDIX |
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MINI |
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MINI3 |
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MINI3S |
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MINIS |
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MINIS+def2-SVPD |
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STO-3G |
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SV |
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SV(P) |
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SVP |
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TZVP |
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aug-cc-pVDZ |
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aug-cc-pVTZ |
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cc-pVDZ |
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cc-pVTZ |
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def2-QZVP |
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YES
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def2-SV(P) |
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def2-SVP |
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def2-SVPD |
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def2-TZVP |
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def2-TZVPD |
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def2-TZVPP |
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def2-TZVPPD |
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3B69_dimers
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HF
|
b-lyp
|
b-p
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b3-lyp
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b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
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wb97x
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wb97x-d3
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wb97x-d3bj-noD
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6-31G |
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6-31Gs |
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YES
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6-31Gs025 |
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6-31Gss |
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6-31Gss025015 |
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DZ |
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DZP |
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DZVP-DFT |
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YES
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YES
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YES
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YES
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YES
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YES
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DZVP-DFT+def2-TZVP |
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DZVP-DFT-ECP-KrXe |
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DZVP-DFT-ECP-Xe |
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DZVP-GGA |
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GrimmeVDZP |
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MIDI |
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MIDIX |
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MINI |
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MINI3 |
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MINI3S |
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MINIS |
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MINIS+def2-SVPD |
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STO-3G |
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SV |
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SV(P) |
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SVP |
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TZVP |
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aug-cc-pVDZ |
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aug-cc-pVTZ |
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cc-pVDZ |
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cc-pVTZ |
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def2-QZVP |
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YES
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YES
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YES
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YES
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YES
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def2-SV(P) |
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def2-SVP |
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YES
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def2-SVPD |
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def2-TZVP |
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YES
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def2-TZVPD |
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def2-TZVPP |
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def2-TZVPPD |
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GMTKN_WATER27
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HF
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b-lyp
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b-p
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b3-lyp
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b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
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tpssh
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wb97m-d3bj
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wb97x
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wb97x-d3
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wb97x-d3bj-noD
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6-31G |
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6-31Gs |
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6-31Gs025 |
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6-31Gss |
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6-31Gss025015 |
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DZ |
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DZP |
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DZVP-DFT |
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DZVP-DFT+def2-TZVP |
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DZVP-DFT-ECP-KrXe |
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DZVP-DFT-ECP-Xe |
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DZVP-GGA |
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GrimmeVDZP |
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MIDI |
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MIDIX |
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MINI |
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MINI3 |
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MINI3S |
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MINIS |
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MINIS+def2-SVPD |
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STO-3G |
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SV |
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SV(P) |
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SVP |
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TZVP |
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aug-cc-pVDZ |
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aug-cc-pVTZ |
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cc-pVDZ |
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cc-pVTZ |
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def2-QZVP |
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def2-SV(P) |
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def2-SVP |
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|
def2-SVPD |
|
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|
def2-TZVP |
|
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|
def2-TZVPD |
|
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|
def2-TZVPP |
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|
def2-TZVPPD |
|
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|
|
HB104
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
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|
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|
6-31Gs |
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|
6-31Gs025 |
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|
6-31Gss |
|
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|
6-31Gss025015 |
|
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|
DZ |
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DZP |
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|
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|
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|
|
DZVP-DFT |
|
|
YES
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
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|
DZVP-DFT-ECP-KrXe |
|
|
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|
|
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|
|
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|
|
DZVP-DFT-ECP-Xe |
|
|
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|
|
DZVP-GGA |
|
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|
GrimmeVDZP |
|
|
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|
|
MIDI |
|
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|
MIDIX |
|
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|
|
MINI |
|
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|
|
MINI3 |
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
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|
|
MINI3S |
|
|
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|
|
MINIS |
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
STO-3G |
|
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|
SV |
|
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|
|
|
|
|
SV(P) |
|
|
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|
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|
|
SVP |
|
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|
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|
|
|
|
|
|
TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
YES
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SV(P) |
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
def2-SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Ionic_H-bonds
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
YES
|
|
YES
|
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
YES
|
YES
|
YES
|
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3S |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
YES
|
|
YES
|
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVP |
|
YES
|
|
YES
|
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
YES
|
|
YES
|
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-TZVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
L7
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
YES
|
YES
|
YES
|
YES
|
YES
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
YES
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
YES
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
YES
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3S |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVP |
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-TZVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MPCONF
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
YES
|
YES
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3S |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
YES
|
YES
|
YES
|
YES
|
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
|
YES
|
YES
|
|
def2-SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPD |
|
YES
|
YES
|
YES
|
YES
|
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
|
YES
|
YES
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
YES
|
|
|
|
peptide_FGG
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3S |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-TZVPD |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
peptide_GFA
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
YES
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
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|
MINI3 |
|
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|
MINI3S |
|
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|
MINIS |
|
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|
|
|
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|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
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|
STO-3G |
|
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|
SV |
|
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|
SV(P) |
|
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|
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|
SVP |
|
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|
TZVP |
|
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|
|
|
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|
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|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
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|
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|
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|
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|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-TZVPD |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
peptide_GGF
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
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|
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|
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|
|
|
|
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|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3S |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-TZVPD |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
peptide_WG
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3S |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-TZVPD |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
peptide_WGG
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3S |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-TZVPD |
|
YES
|
YES
|
YES
|
|
|
|
YES
|
|
|
YES
|
YES
|
|
|
|
YES
|
YES
|
|
|
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
S12L
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
YES
|
YES
|
YES
|
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3S |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
YES
|
|
|
|
|
|
|
|
|
YES
|
|
|
|
|
YES
|
|
|
|
|
|
def2-SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
S66
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
6-31Gs |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
6-31Gs025 |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
6-31Gss |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
6-31Gss025015 |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
DZ |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
DZP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
DZVP-DFT |
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
YES
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
YES
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
YES
|
MIDI |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MIDIX |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MINI |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MINI3 |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MINI3S |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MINIS |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
SV |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
SV(P) |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
SVP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
TZVP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
aug-cc-pVDZ |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
aug-cc-pVTZ |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
cc-pVDZ |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
cc-pVTZ |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-QZVP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-SV(P) |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-SVP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-SVPD |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-TZVP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-TZVPD |
|
YES
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
YES
|
|
|
|
S66x8
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
6-31Gs |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
6-31Gs025 |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
6-31Gss |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
6-31Gss025015 |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
DZ |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
DZP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
DZVP-DFT |
YES
|
YES
|
YES
|
YES
|
YES
|
YES
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
YES
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
YES
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
YES
|
MIDI |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MIDIX |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MINI |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MINI3 |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MINI3S |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MINIS |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
SV |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
SV(P) |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
SVP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
TZVP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
aug-cc-pVDZ |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
aug-cc-pVTZ |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
cc-pVDZ |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
cc-pVTZ |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-QZVP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-SV(P) |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-SVP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-SVPD |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-TZVP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-TZVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPP |
YES
|
YES
|
|
YES
|
YES
|
|
|
|
|
|
YES
|
YES
|
|
|
|
YES
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SulfurV
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3S |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINIS+def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
STO-3G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
aug-cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVDZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
cc-pVTZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-QZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SV(P) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-SVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
def2-TZVPPD |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
W4-17
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gs025 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31Gss025015 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZ |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT |
|
|
|
YES
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT+def2-TZVP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-KrXe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-DFT-ECP-Xe |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DZVP-GGA |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GrimmeVDZP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MIDIX |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
MINI3 |
|
|
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MINI3S |
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MINIS |
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MINIS+def2-SVPD |
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STO-3G |
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SV |
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SV(P) |
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SVP |
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TZVP |
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aug-cc-pVDZ |
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aug-cc-pVTZ |
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cc-pVDZ |
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cc-pVTZ |
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def2-QZVP |
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def2-SV(P) |
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def2-SVP |
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def2-SVPD |
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def2-TZVP |
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def2-TZVPD |
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def2-TZVPP |
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def2-TZVPPD |
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X40
|
HF
|
b-lyp
|
b-p
|
b3-lyp
|
b97-d
|
b97m-d3bj-noD
|
bh-lyp
|
m06-2x
|
m06-l
|
olyp
|
pbe
|
pbe0
|
revpbe
|
revtpss
|
scan
|
tpss
|
tpssh
|
wb97m-d3bj
|
wb97x
|
wb97x-d3
|
wb97x-d3bj-noD
|
6-31G |
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6-31Gs |
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YES
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YES
|
YES
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YES
|
YES
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YES
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6-31Gs025 |
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6-31Gss |
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6-31Gss025015 |
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DZ |
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DZP |
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DZVP-DFT |
YES
|
YES
|
YES
|
YES
|
YES
|
YES
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YES
|
YES
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YES
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YES
|
DZVP-DFT+def2-TZVP |
|
YES
|
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YES
|
YES
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YES
|
YES
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YES
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DZVP-DFT-ECP-KrXe |
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YES
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DZVP-DFT-ECP-Xe |
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YES
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DZVP-GGA |
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GrimmeVDZP |
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YES
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YES
|
MIDI |
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MIDIX |
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MINI |
|
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MINI3 |
|
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|
MINI3S |
|
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MINIS |
|
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MINIS+def2-SVPD |
YES
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STO-3G |
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SV |
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SV(P) |
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SVP |
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TZVP |
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aug-cc-pVDZ |
YES
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aug-cc-pVTZ |
YES
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cc-pVDZ |
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cc-pVTZ |
YES
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def2-QZVP |
YES
|
YES
|
|
YES
|
YES
|
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|
YES
|
YES
|
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|
YES
|
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def2-SV(P) |
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def2-SVP |
|
YES
|
|
YES
|
YES
|
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|
YES
|
YES
|
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|
YES
|
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|
def2-SVPD |
YES
|
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|
def2-TZVP |
YES
|
YES
|
|
YES
|
YES
|
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|
YES
|
YES
|
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|
YES
|
|
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|
def2-TZVPD |
|
YES
|
|
YES
|
YES
|
|
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|
|
|
YES
|
YES
|
|
|
|
YES
|
|
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|
def2-TZVPP |
|
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|
def2-TZVPPD |
|
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|
YES
|
|
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|