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 | G2 | 81 |
---|---|---|
G3 | 73 | |
G3B3 | 72 | |
G4 | 70 | |
CBS-Q | 73 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -91 | -67 | -53 | -69 | -42 | -42 | -42 | -46 | -46 | -44 | -41 | -47 | -40 | -42 | -35 | -41 | -41 |
density functional | LSDA | 73 | 75 | 81 | 80 | 80 | 78 | 73 | 73 | 72 | 75 | 73 | 78 | 74 | 82 | 76 | ||
BLYP | 78 | 87 | 81 | 89 | 85 | 85 | 83 | 78 | 78 | 76 | 78 | 77 | 81 | 77 | 84 | 78 | ||
B1B95 | 44 | 53 | 52 | 59 | 59 | 58 | 54 | 54 | 54 | 57 | 54 | 59 | 56 | 63 | 57 | |||
B3LYP | 48 | 59 | 58 | 59 | 63 | 63 | 62 | 57 | 57 | 56 | 59 | 56 | 61 | 58 | 65 | 59 | ||
B3LYPultrafine | 59 | 63 | 63 | 62 | 57 | 59 | 57 | 61 | 58 | 65 | 59 | |||||||
B3PW91 | 39 | 50 | 48 | 50 | 53 | 53 | 51 | 47 | 47 | 46 | 49 | 46 | 52 | 48 | 56 | 49 | ||
mPW1PW91 | 30 | 42 | 41 | 41 | 46 | 46 | 44 | 40 | 40 | 40 | 43 | 39 | 45 | 42 | 49 | 43 | ||
M06-2X | 43 | 51 | 51 | 52 | 64 | 64 | 62 | 56 | 56 | 57 | 54 | 62 | 57 | 68 | 59 | |||
PBEPBE | 71 | 80 | 72 | 80 | 74 | 74 | 72 | 68 | 68 | 65 | 68 | 67 | 72 | 67 | 75 | 69 | ||
PBEPBEultrafine | 79 | 74 | 74 | 72 | 68 | 68 | 67 | 72 | 68 | 75 | 69 | |||||||
PBE1PBE | 31 | 42 | 42 | 47 | 47 | 45 | 41 | 41 | 41 | 44 | 41 | 46 | 43 | 50 | 44 | |||
HSEh1PBE | 32 | 43 | 41 | 42 | 47 | 47 | 45 | 41 | 41 | 41 | 44 | 41 | 46 | 43 | 50 | 44 | ||
TPSSh | 46 | 56 | 53 | 55 | 55 | 55 | 53 | 50 | 50 | 48 | 51 | 49 | 54 | 50 | 57 | 51 | ||
wB97X-D | 30 | 38 | 41 | 38 | 49 | 49 | 49 | 44 | 44 | 45 | 48 | 43 | 49 | 47 | 54 | 48 | ||
B97D3 | 70 | 79 | 72 | 80 | 73 | 73 | 71 | 66 | 66 | 64 | 67 | 66 | 71 | 66 | 75 | 67 | ||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -15 | 16 | 36 | 17 | 52 | 52 | 54 | 45 | 45 | 54 | 58 | 49 | 50 | 59 | 60 | 63 | |
MP2=FULL | -14 | 16 | 37 | 17 | 51 | 51 | 53 | 46 | 46 | 52 | 58 | 49 | 50 | 57 | 59 | 61 | ||
MP3 | 45 | 46 | 47 | 39 | 43 | 47 | ||||||||||||
MP3=FULL | 9 | 27 | 10 | 43 | 43 | 44 | 37 | 37 | 43 | 45 | 38 | 42 | 45 | 50 | ||||
MP4 | 46 | 71 | 63 | 73 | 67 | 69 | 73 | 77 | 77 | |||||||||
MP4=FULL | 46 | 70 | 64 | 72 | 68 | 71 | 77 | 74 | ||||||||||
B2PLYP | 30 | 49 | 53 | 49 | 61 | 61 | 61 | 55 | 55 | 56 | 60 | 56 | 59 | 60 | 65 | 62 | ||
B2PLYP=FULL | 30 | 49 | 53 | 49 | 61 | 61 | 61 | 55 | 55 | 56 | 60 | 56 | 59 | 59 | 65 | 61 | ||
B2PLYP=FULLultrafine | 76 | 177 | 349 | 187 | 385 | 389 | 979 | 979 | 555 | 633 | 413 | |||||||
Configuration interaction | CID | 1 | 8 | 2 | 26 | 19 | 23 | |||||||||||
CISD | 7 | 9 | 7 | 27 | 19 | 23 | ||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 30 | 36 | 31 | 54 | 54 | 54 | 46 | 46 | 49 | 51 | 48 | 51 | 51 | 57 | 54 | ||
QCISD(T) | 65 | 58 | 64 | 83 | 63 | 65 | 70 | 67 | ||||||||||
QCISD(T)=FULL | 64 | 65 | 63 | 62 | 62 | 69 | 64 | |||||||||||
Coupled Cluster | CCD | 15 | 30 | 16 | 49 | 49 | 49 | 41 | 41 | 48 | 50 | 43 | 47 | 50 | 54 | 53 | ||
CCSD | 50 | 47 | 48 | 44 | 48 | 49 | 54 | 51 | ||||||||||
CCSD=FULL | 49 | 44 | 46 | 43 | 47 | 46 | 53 | 48 | ||||||||||
CCSD(T) | 63 | 63 | 64 | 56 | 56 | 61 | 63 | 59 | 61 | 63 | 68 | 66 | ||||||
CCSD(T)=FULL | 62 | 61 | 57 | 60 | 61 | 68 | 63 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -64 | -65 | -69 | -66 | -42 | ||||
density functional | B3LYP | 58 | 57 | 55 | 57 | 58 | ||||
PBEPBE | 67 | |||||||||
wB97X-D | 46 | 45 | 38 | 40 | ||||||
Moller Plesset perturbation | MP2 | 23 | 26 | 21 | 24 | 59 |
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