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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 | -3 |
G3 | -9 | |
G4 | -25 | |
CBS-Q | -16 |
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 | -304 | -292 | -280 | -285 | -279 | -279 | -277 | -279 | -279 | -280 | -280 | -280 | -281 | -280 | -283 | -281 | -280 | -281 | |
density functional | LSDA | -63 | 103 | -53 | -63 | -55 | -55 | -57 | -53 | -53 | -53 | -58 | -55 | -62 | ||||||
BLYP | -92 | -78 | -75 | -86 | -192 | -79 | -81 | -76 | -76 | -78 | -81 | -80 | ||||||||
B1B95 | -127 | -117 | -131 | -115 | -119 | -120 | -118 | -118 | -116 | -122 | -114 | -121 | ||||||||
B3LYP | -127 | -115 | -110 | -121 | -112 | -112 | -113 | -110 | -110 | -111 | -112 | -115 | -112 | -119 | -112 | -111 | ||||
B3LYPultrafine | -112 | |||||||||||||||||||
B3PW91 | -132 | -120 | -115 | -127 | -117 | -117 | -118 | -115 | -115 | -116 | -120 | -118 | ||||||||
mPW1PW91 | -143 | -131 | -125 | -137 | -127 | -127 | -128 | -125 | -125 | -126 | -130 | -128 | ||||||||
M06-2X | -121 | -124 | ||||||||||||||||||
PBEPBE | -93 | -79 | -76 | -88 | -80 | -80 | -82 | -78 | -78 | -80 | -83 | -81 | ||||||||
PBE1PBE | -126 | |||||||||||||||||||
TPSSh | -113 | -114 | -112 | -114 | ||||||||||||||||
wB97X-D | -129 | -129 | -129 | -127 | -130 | -129 | -129 | -129 | ||||||||||||
B97D3 | -206 | -206 | -202 | -206 | -205 | -204 | -206 | -205 | ||||||||||||
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 | -153 | -133 | -120 | -141 | -111 | -111 | -108 | -108 | -108 | -100 | -110 | -118 | -100 | -115 | |||||
MP2=FULL | -152 | -133 | -119 | -141 | -110 | -110 | -106 | -106 | -106 | -96 | -117 | -97 | -114 | |||||||
MP3 | -152 | -152 | ||||||||||||||||||
MP3=FULL | -151 | -150 | ||||||||||||||||||
MP4 | -76 | -75 | -70 | |||||||||||||||||
B2PLYP | -81 | -81 | ||||||||||||||||||
Configuration interaction | CID | -168 | -162 | -172 | -163 | -163 | ||||||||||||||
CISD | -137 | -137 | ||||||||||||||||||
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 | 2 | -13 | -12 | -40 | -40 | -49 | -41 | -41 | -46 | -46 | -51 | ||||||||
QCISD(T) | -14 | -19 | -21 | |||||||||||||||||
Coupled Cluster | CCD | -143 | -139 | -149 | -138 | -138 | -138 | -138 | -138 | -133 | -145 | -134 | ||||||||
CCSD | -84 | |||||||||||||||||||
CCSD(T) | -42 | -48 | -43 | -43 | ||||||||||||||||
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 | -280 | -280 | -283 | -281 | -287 | -286 | -280 | ||
density functional | B3LYP | -126 | -123 | -128 | -124 | -120 | -118 | -110 | ||
PBEPBE | -211 | |||||||||
Moller Plesset perturbation | MP2 | -137 | -115 | -135 | -110 | -138 | -139 | -95 |
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