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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | -74 |
G3B3 | -79 | |
G4 | -77 | |
CBS-Q | -92 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -190 | -162 | -166 | -161 | 0 | -166 | -165 | -165 | -165 | -168 | -164 | -164 | -168 | -167 | -165 | -167 | -166 | -167 | |
density functional | LSDA | -137 | 523 | -112 | -111 | -106 | -106 | -103 | -104 | -104 | -103 | -106 | -101 | -102 | ||||||
BLYP | -137 | -117 | -114 | -109 | -109 | -106 | -106 | -106 | -108 | -105 | ||||||||||
B1B95 | -113 | -136 | -140 | -116 | -137 | -22 | -131 | -131 | -133 | -131 | -113 | -112 | -111 | |||||||
B3LYP | -141 | -121 | -119 | -117 | -115 | -115 | -112 | -113 | -113 | -114 | -111 | -115 | -112 | -111 | -111 | -110 | -110 | |||
B3LYPultrafine | -116 | -110 | ||||||||||||||||||
B3PW91 | -145 | -125 | -123 | -121 | -120 | -120 | -118 | -118 | -118 | -119 | -119 | -118 | ||||||||
mPW1PW91 | -148 | -127 | -126 | -124 | -124 | -124 | -121 | -121 | -121 | -123 | -123 | -121 | ||||||||
M06-2X | -110 | -108 | ||||||||||||||||||
PBEPBE | -142 | -122 | -119 | -118 | -115 | -115 | -112 | -114 | -112 | -111 | -110 | |||||||||
PBE1PBE | -124 | |||||||||||||||||||
TPSSh | -119 | -117 | -118 | -117 | ||||||||||||||||
wB97X-D | -120 | -117 | -114 | -114 | -112 | -5803 | -113 | -111 | ||||||||||||
B97D3 | -130 | -120 | -116 | -118 | -115 | -116 | -118 | -115 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -59 | -65 | -82 | -57 | -89 | -89 | -88 | -86 | -86 | -88 | -85 | -87 | -84 | ||||||
MP2=FULL | -59 | -65 | -82 | -57 | -89 | -89 | -88 | -86 | -86 | -88 | -87 | -84 | ||||||||
MP3 | -106 | -106 | ||||||||||||||||||
MP3=FULL | -106 | -106 | ||||||||||||||||||
MP4 | -74 | -84 | -80 | |||||||||||||||||
B2PLYP | -107 | -103 | ||||||||||||||||||
Configuration interaction | CID | -93 | -108 | -97 | -114 | -112 | ||||||||||||||
CISD | -99 | -110 | -101 | -115 | -114 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -91 | -94 | -92 | -99 | -99 | -100 | -98 | -98 | -100 | -97 | -99 | ||||||||
QCISD(T) | -90 | -88 | -89 | -90 | -88 | |||||||||||||||
Coupled Cluster | CCD | -79 | -92 | -83 | -98 | -98 | -98 | -96 | -96 | -97 | -96 | -96 | -96 | -94 | ||||||
CCSD | -100 | |||||||||||||||||||
CCSD(T) | -90 | -87 | -88 | -86 | -89 | -87 | -86 | |||||||||||||
CCSD(T)=FULL | -90 | -86 | -86 | |||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -163 | -164 | -164 | -165 | -167 | ||||
density functional | B3LYP | -117 | -117 | -117 | -118 | -111 | ||||
PBEPBE | -111 | |||||||||
Moller Plesset perturbation | MP2 | -50 | -48 | -46 | -47 | -83 |
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