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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 |
composite | G1 | -49 |
---|---|---|
G2MP2 | -48 | |
G2 | -52 | |
G3 | -39 | |
G3B3 | -33 | |
G4 | -50 | |
CBS-Q | -38 |
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 | -198 | -270 | -299 | -281 | -283 | -283 | -282 | -283 | -283 | -281 | -284 | -282 | -282 | -282 | -284 | -282 | -282 | -282 | |
density functional | LSDA | 128 | -76 | -59 | -66 | -66 | -67 | -66 | -66 | -66 | -68 | -68 | -66 | -73 | -65 | |||||
BLYP | 111 | -57 | -100 | -84 | -149 | -93 | -95 | -92 | -92 | -93 | -95 | -95 | -93 | |||||||
B1B95 | 114 | -133 | -123 | -126 | -126 | -126 | -125 | -125 | -123 | -127 | -127 | -124 | -130 | -124 | ||||||
B3LYP | 111 | -92 | -130 | -118 | -124 | -124 | -125 | -123 | -123 | -123 | -125 | -126 | -124 | -121 | -129 | -123 | -121 | |||
B3LYPultrafine | -124 | -126 | -124 | -130 | -123 | |||||||||||||||
B3PW91 | 108 | -98 | -135 | -124 | -129 | -129 | -129 | -128 | -128 | -128 | -130 | -130 | -128 | |||||||
mPW1PW91 | 107 | -109 | -144 | -134 | -138 | -138 | -138 | -137 | -137 | -137 | -139 | -139 | -138 | -143 | -138 | |||||
M06-2X | 118 | -119 | -147 | -150 | -151 | -151 | -152 | -151 | -151 | -145 | -150 | -150 | -147 | -153 | -147 | |||||
PBEPBE | 109 | -58 | -100 | -85 | -93 | -93 | -94 | -93 | -93 | -93 | -95 | -95 | -93 | -100 | -94 | |||||
PBEPBEultrafine | -93 | -95 | -93 | -100 | -94 | |||||||||||||||
PBE1PBE | 107 | -142 | -132 | -136 | -136 | -137 | -136 | -136 | -135 | -137 | -137 | -136 | -141 | -136 | ||||||
HSEh1PBE | 107 | -106 | -142 | -131 | -136 | -136 | -136 | -135 | -135 | -135 | -137 | -137 | -135 | -141 | -135 | |||||
TPSSh | -122 | |||||||||||||||||||
wB97X-D | -145 | -138 | -138 | -137 | -139 | -138 | -136 | -136 | ||||||||||||
B97D3 | -220 | -110 | -189 | -192 | -190 | -190 | -193 | -191 | ||||||||||||
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 | 239 | -104 | -131 | -135 | -129 | -129 | -128 | -126 | -126 | -118 | -112 | -119 | -101 | -86 | -118 | -97 | -83 | ||
MP2=FULL | 249 | -102 | -131 | -127 | -113 | -113 | -112 | -108 | -108 | -100 | -110 | -117 | -99 | -78 | -116 | -91 | -72 | |||
MP3 | -167 | -167 | ||||||||||||||||||
MP4 | -55 | -97 | -94 | -79 | -86 | -70 | -90 | -67 | ||||||||||||
MP4=FULL | -53 | -82 | -74 | -85 | -67 | -89 | -61 | |||||||||||||
Configuration interaction | CID | -147 | -176 | -169 | -177 | -177 | ||||||||||||||
CISD | -108 | -147 | -135 | -157 | -154 | |||||||||||||||
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 | -16 | -55 | -37 | -69 | -69 | -73 | -71 | -71 | -71 | -72 | -68 | -71 | -78 | -72 | |||||
QCISD(T) | -47 | -47 | -47 | -44 | -56 | -45 | ||||||||||||||
Coupled Cluster | CCD | -124 | -153 | -147 | -153 | -153 | -153 | -153 | -153 | -142 | -149 | -148 | -139 | -149 | -137 | |||||
CCSD | -107 | -106 | -104 | -102 | -98 | -110 | -101 | -97 | ||||||||||||
CCSD=FULL | -103 | -107 | -103 | -101 | -96 | -110 | -100 | -93 | ||||||||||||
CCSD(T) | -71 | -68 | -69 | -63 | -60 | -76 | -63 | -58 | ||||||||||||
CCSD(T)=FULL | -67 | -68 | -68 | -62 | -57 | -75 | -61 | -54 | ||||||||||||
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 | -276 | -279 | -282 | -327 | -281 | ||||
density functional | B3LYP | -134 | -135 | -125 | -138 | -123 | ||||
PBEPBE | -197 | |||||||||
Moller Plesset perturbation | MP2 | -129 | -125 | -137 | -149 | -99 |
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