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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 | 27 |
G3 | 18 | |
G3B3 | 17 | |
G4 | 19 | |
CBS-Q | 18 |
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -200 | -228 | -228 | -235 | 0 | -244 | -246 | -248 | -248 | -251 | -246 | -248 | -251 | -251 | -252 | -252 | -252 | -251 | -248 | -251 | -252 | |
density functional | LSDA | -4 | -22 | -22 | -28 | -55 | -39 | -41 | -39 | -39 | -42 | -43 | -39 | -45 | -39 | ||||||||
BLYP | -36 | -50 | -50 | -55 | -66 | -66 | -67 | -65 | -65 | -70 | -68 | -66 | -66 | ||||||||||
B1B95 | -51 | -70 | -70 | -75 | -94 | -83 | -85 | -85 | -85 | -87 | -87 | -96 | -100 | -96 | -96 | ||||||||
B3LYP | -62 | -79 | -79 | -84 | -94 | -94 | -96 | -95 | -95 | -99 | -94 | -98 | -96 | -96 | -100 | -96 | -96 | -96 | -97 | -95 | |||
B3LYPultrafine | -94 | -96 | |||||||||||||||||||||
B3PW91 | -62 | -80 | -80 | -86 | -96 | -96 | -97 | -97 | -97 | -100 | -99 | -97 | -97 | ||||||||||
mPW1PW91 | -70 | -91 | -89 | -94 | -106 | -106 | -108 | -107 | -105 | -109 | -110 | -108 | -108 | ||||||||||
M06-2X | -84 | -94 | |||||||||||||||||||||
PBEPBE | -31 | -47 | -47 | -52 | -121 | -121 | -326 | -328 | -328 | -340 | -320 | -327 | -63 | ||||||||||
PBE1PBE | -101 | ||||||||||||||||||||||
TPSSh | -93 | -95 | -95 | ||||||||||||||||||||
wB97X-D | -92 | -107 | -109 | -109 | -108 | -109 | -109 | -110 | |||||||||||||||
B97D3 | -60 | -197 | -185 | -190 | -186 | -188 | -74 | -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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 89 | 52 | 52 | 45 | 25 | 25 | 22 | 24 | 24 | 26 | 25 | 20 | 27 | 31 | 18 | 28 | 31 | 27 | 21 | 28 | ||
MP2=FULL | 90 | 52 | 52 | 45 | 26 | 26 | 23 | 25 | 25 | 27 | 21 | 29 | 32 | 18 | 30 | 32 | 29 | 22 | 29 | ||||
MP3 | -100 | -100 | |||||||||||||||||||||
MP3=FULL | -100 | -103 | |||||||||||||||||||||
MP4 | 74 | 43 | 43 | ||||||||||||||||||||
B2PLYP | -37 | -40 | -38 | -38 | |||||||||||||||||||
B2PLYP=FULL | -17 | -37 | -40 | ||||||||||||||||||||
Configuration interaction | CID | -57 | -57 | -67 | -93 | -98 | |||||||||||||||||
CISD | -41 | -41 | -51 | -80 | -85 | ||||||||||||||||||
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 30 | 30 | 20 | -15 | -15 | -20 | -21 | -21 | -23 | -22 | -25 | -25 | ||||||||||
QCISD(T) | 16 | 8 | 10 | 3 | 9 | ||||||||||||||||||
QCISD(TQ) | 6 | -2 | |||||||||||||||||||||
Coupled Cluster | CCD | -5 | -5 | -14 | -46 | -46 | -49 | -52 | -52 | -53 | -53 | -54 | -58 | -54 | |||||||||
CCSD | -24 | ||||||||||||||||||||||
CCSD(T) | 14 | 7 | 8 | 9 | 2 | 7 | 9 | 8 | 6 | 8 | |||||||||||||
CCSD(T)=FULL | 15 | 10 | 10 | 6 | 8 | ||||||||||||||||||
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -240 | -249 | -235 | -245 | -230 | -230 | -251 | ||
density functional | B3LYP | -104 | -113 | -100 | -109 | -83 | -83 | -96 | ||
PBEPBE | -201 | |||||||||
Moller Plesset perturbation | MP2 | 20 | 2 | 34 | 18 | 45 | 45 | 28 |
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