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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 |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -336 | -290 | -290 | -282 | -288 | -285 | -279 | -286 | -283 | -284 | -281 | -286 | -280 | -279 | -279 | -278 | -278 | -280 | -278 | |
density functional | LSDA | -274 | -237 | -237 | -227 | -224 | -223 | -213 | -220 | -218 | -220 | -223 | -213 | -212 | -213 | ||||||
BLYP | -264 | -229 | -229 | -220 | -220 | -218 | -207 | -215 | -212 | -217 | -218 | -209 | -209 | ||||||||
B1B95 | -276 | -238 | -238 | -231 | -230 | -229 | -221 | -236 | -225 | -227 | -229 | -220 | -219 | -220 | |||||||
B3LYP | -268 | -231 | -231 | -222 | -224 | -222 | -213 | -219 | -217 | -221 | -213 | -222 | -213 | -212 | -209 | -209 | -213 | ||||
B3LYPultrafine | -224 | ||||||||||||||||||||
B3PW91 | -286 | -247 | -247 | -239 | -240 | -239 | -230 | -236 | -234 | -237 | -239 | -231 | -231 | ||||||||
mPW1PW91 | -290 | -249 | -251 | -242 | -243 | -242 | -233 | -239 | -238 | -242 | -242 | -234 | -234 | ||||||||
M06-2X | -227 | -216 | |||||||||||||||||||
PBEPBE | -286 | -246 | -238 | -237 | -227 | -234 | -231 | -235 | -237 | -228 | -228 | ||||||||||
PBE1PBE | -245 | ||||||||||||||||||||
TPSSh | -249 | -240 | -241 | ||||||||||||||||||
wB97X-D | -231 | -223 | -213 | -217 | -214 | -213 | -214 | -211 | |||||||||||||
B97D3 | -246 | -236 | -224 | -230 | -221 | -227 | -227 | -223 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -304 | -252 | -252 | -243 | -245 | -243 | -235 | -242 | -238 | -234 | -235 | -243 | -226 | -219 | -232 | -221 | -226 | |||
MP2=FULL | -252 | -245 | -243 | -235 | -241 | -238 | -243 | -226 | -219 | -232 | -221 | -226 | |||||||||
MP3 | -236 | -234 | |||||||||||||||||||
MP3=FULL | -236 | -227 | |||||||||||||||||||
MP4 | -236 | -231 | |||||||||||||||||||
B2PLYP | -229 | -216 | |||||||||||||||||||
Configuration interaction | CID | -226 | -225 | ||||||||||||||||||
CISD | -231 | -227 | |||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -218 | -970 | -213 | -211 | -207 | -212 | -210 | -212 | -200 | -200 | ||||||||||
QCISD(T) | -198 | -198 | -187 | -187 | |||||||||||||||||
Coupled Cluster | CCD | -217 | -212 | -211 | -206 | -211 | -211 | -199 | -199 | ||||||||||||
CCSD | -213 | ||||||||||||||||||||
CCSD(T) | -198 | -197 | -187 | -187 | |||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -278 | -284 | -280 | -285 | -279 | -279 | -279 | ||
density functional | B3LYP | -218 | -220 | -219 | -220 | -218 | -218 | -212 | ||
PBEPBE | -226 | |||||||||
Moller Plesset perturbation | MP2 | -238 | -240 | -238 | -239 | -239 | -239 | -225 |
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