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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 | 99 |
---|---|---|
G2MP2 | 98 | |
G3B3 | 91 | |
G4 | 94 |
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 | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 19 | 19 | 18 | 18 | 17 | ||||||||||||||||
ROHF | 18 | 18 | ||||||||||||||||||||
density functional | LSDA | 134 | 79 | 79 | 70 | 81 | 80 | 81 | 82 | 80 | 82 | 82 | 82 | 83 | 82 | 83 | 84 | 84 | ||||
BLYP | 86 | 79 | 87 | 87 | 88 | 90 | 91 | 90 | ||||||||||||||
B1B95 | 121 | 75 | 66 | 78 | 76 | 77 | 86 | 76 | 77 | 77 | 79 | 80 | 80 | 79 | 80 | 79 | ||||||
B3LYP | 74 | 85 | 85 | 85 | 87 | 86 | ||||||||||||||||
B3LYPultrafine | 84 | 85 | 85 | 86 | 85 | 86 | ||||||||||||||||
B3PW91 | 64 | 55 | 65 | 66 | 66 | 67 | 68 | 67 | ||||||||||||||
mPW1PW91 | 64 | 63 | ||||||||||||||||||||
M06-2X | 120 | 60 | 74 | 66 | 78 | 77 | 78 | 75 | 74 | 80 | 78 | 82 | 81 | 81 | 81 | 83 | 82 | |||||
PBEPBE | 124 | 56 | 65 | 57 | 66 | 65 | 66 | 67 | 66 | 66 | 67 | 67 | 68 | 67 | 68 | 69 | 68 | |||||
PBEPBEultrafine | 66 | 67 | 67 | 68 | 67 | 68 | ||||||||||||||||
PBE1PBE | 114 | 60 | 50 | 61 | 61 | 61 | 61 | 60 | 61 | 61 | 62 | 63 | 62 | 63 | 64 | 63 | ||||||
HSEh1PBE | 115 | 50 | 61 | 52 | 62 | 61 | 62 | 63 | 62 | 62 | 63 | 63 | 64 | 63 | 64 | 65 | 64 | |||||
TPSSh | 52 | 61 | 53 | 61 | 60 | 61 | 62 | 62 | 62 | 63 | 63 | 63 | 63 | 64 | 64 | |||||||
wB97X-D | 80 | 84 | 84 | 84 | 85 | 84 | 86 | 86 | ||||||||||||||
B97D3 | 73 | 79 | 79 | 78 | 80 | 80 | 81 | 80 | ||||||||||||||
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 | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 54 | 57 | 54 | 62 | 71 | 70 | |||||||||||||||
MP2=FULL | 80 | 75 | ||||||||||||||||||||
MP3 | 64 | 66 | 71 | 71 | 79 | 82 | 80 | |||||||||||||||
MP3=FULL | 65 | 69 | 72 | 72 | 80 | 89 | 84 | |||||||||||||||
MP4 | 67 | 86 | 84 | |||||||||||||||||||
MP4=FULL | 92 | 87 | ||||||||||||||||||||
Configuration interaction | CID | 65 | 64 | 78 | 76 | |||||||||||||||||
CISD | 64 | 77 | 75 | |||||||||||||||||||
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 | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 73 | 69 | 77 | 85 | 83 | ||||||||||||||||
QCISD(T) | 87 | 85 | ||||||||||||||||||||
Coupled Cluster | CCD | 69 | 73 | 69 | 77 | 83 | 86 | 85 | ||||||||||||||
CCSD | 85 | 83 | ||||||||||||||||||||
CCSD=FULL | 70 | 77 | 77 | 83 | 83 | 79 | 84 | 83 | 90 | 85 | ||||||||||||
CCSD(T) | 87 | 85 | ||||||||||||||||||||
CCSD(T)=FULL | 71 | 79 | 78 | 85 | 85 | 80 | 86 | 85 | 93 | 88 | ||||||||||||
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 | aug-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 | 17 | ||||||||
density functional | B3LYP | 73 | 82 | 74 | 84 | 56 | 75 | 86 | ||
PBEPBE | 68 | |||||||||
Moller Plesset perturbation | MP2 | 68 |
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