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 | -100 |
G3 | -109 | |
G3B3 | -107 | |
G4 | -103 | |
CBS-Q | -110 |
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 | -334 | -290 | -223 | -304 | -219 | -219 | -220 | -221 | -221 | -217 | -223 | -221 | -218 | -217 | -222 | -218 | -217 | -218 | |
density functional | LSDA | -174 | -144 | -144 | -147 | -138 | -138 | -136 | -137 | -137 | -133 | -137 | -132 | -135 | -132 | |||||
BLYP | -173 | -151 | -147 | -148 | -142 | -142 | -140 | -141 | -141 | -140 | -142 | -138 | ||||||||
B1B95 | -188 | -155 | -160 | -151 | -151 | -150 | -151 | -151 | -148 | -151 | -147 | -154 | -150 | -147 | -153 | |||||
B3LYP | -184 | -159 | -154 | -157 | -150 | -150 | -149 | -150 | -150 | -148 | -149 | -150 | -147 | -146 | -148 | -146 | -146 | |||
B3LYPultrafine | -150 | -146 | ||||||||||||||||||
B3PW91 | -190 | -163 | -158 | -162 | -154 | -154 | -153 | -154 | -154 | -152 | -154 | -152 | ||||||||
mPW1PW91 | -195 | -167 | -161 | -166 | -158 | -158 | -157 | -158 | -158 | -156 | -158 | -156 | ||||||||
M06-2X | -151 | -144 | -138 | |||||||||||||||||
PBEPBE | -181 | -156 | -151 | -153 | -147 | -147 | -145 | -146 | -146 | -144 | -146 | -143 | -142 | -144 | -143 | -142 | ||||
PBE1PBE | -159 | |||||||||||||||||||
TPSSh | -153 | -152 | -151 | -151 | ||||||||||||||||
wB97X-D | -152 | -149 | -148 | -149 | -149 | -208 | -146 | -145 | ||||||||||||
B97D3 | -166 | -155 | -154 | -156 | -151 | -154 | -152 | -151 | -151 | |||||||||||
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 | -159 | -76 | -102 | -63 | -102 | -102 | -100 | -101 | -101 | -101 | -98 | -100 | -97 | -97 | -95 | ||||
MP2=FULL | -158 | -76 | -102 | -63 | -101 | -101 | -100 | -101 | -101 | -101 | -100 | -97 | -96 | -95 | ||||||
MP3 | -126 | -126 | ||||||||||||||||||
MP3=FULL | -125 | -124 | ||||||||||||||||||
MP4 | -63 | -100 | -97 | |||||||||||||||||
B2PLYP | -137 | -133 | ||||||||||||||||||
Configuration interaction | CID | -129 | -138 | -124 | -138 | -138 | ||||||||||||||
CISD | -142 | -143 | -143 | -143 | ||||||||||||||||
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 | -135 | -132 | -132 | -131 | -132 | -132 | -129 | -133 | -128 | ||||||||||
QCISD(T) | -117 | -117 | -113 | -117 | -112 | |||||||||||||||
Coupled Cluster | CCD | -111 | -121 | -105 | -118 | -118 | -117 | -118 | -118 | -118 | -118 | -116 | -117 | -115 | ||||||
CCSD | -129 | |||||||||||||||||||
CCSD(T) | -113 | -111 | -109 | -113 | -110 | -109 | ||||||||||||||
CCSD(T)=FULL | -109 | -109 | ||||||||||||||||||
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 | -301 | -227 | -302 | -226 | -332 | -321 | -216 | ||
density functional | B3LYP | -160 | -153 | -159 | -152 | -160 | -157 | -146 | ||
PBEPBE | -142 | |||||||||
Moller Plesset perturbation | MP2 | -73 | -102 | -66 | -100 | -76 | -68 | -98 |
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