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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 | -38 |
G3B3 | -47 |
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 | -110 | -107 | |||||||||||||||||
ROHF | -94 | -109 | -95 | -110 | -110 | -108 | -106 | -106 | -107 | -107 | -107 | -107 | -108 | -107 | -107 | |||||
density functional | BLYP | -97 | ||||||||||||||||||
B1B95 | 30 | -55 | -65 | -59 | -59 | -55 | -51 | -51 | -64 | -51 | -52 | -51 | -49 | -51 | ||||||
B3LYP | 122 | -62 | -68 | -63 | -69 | -69 | -67 | -65 | -65 | -68 | -66 | -67 | -65 | -64 | -66 | -64 | -64 | |||
B3LYPultrafine | -69 | |||||||||||||||||||
M06-2X | -94 | -73 | -54 | -82 | -57 | -57 | -54 | -51 | -51 | -63 | -51 | -52 | -50 | -49 | -49 | |||||
PBEPBE | -81 | -69 | -77 | -74 | -77 | -77 | -76 | -74 | -74 | -77 | -74 | -75 | -73 | -75 | -73 | |||||
HSEh1PBE | 118 | -72 | -60 | -71 | -64 | -64 | -60 | -56 | -56 | -70 | -56 | -57 | -57 | -54 | -57 | |||||
TPSSh | -69 | -65 | -75 | -61 | ||||||||||||||||
wB97X-D | -102 | -100 | -102 | -102 | -101 | -102 | -98 | -99 | ||||||||||||
B97D3 | -62 | -65 | -99 | -99 | -57 | -98 | -58 | -58 | ||||||||||||
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 | -73 | -70 | |||||||||||||||||
MP2=FULL | -67 | |||||||||||||||||||
MP3 | -68 | -68 | ||||||||||||||||||
MP3=FULL | -68 | -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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -51 | -60 | -52 | -60 | -60 | -59 | -57 | -57 | -59 | -60 | -59 | -59 | -59 | -57 | |||||
Coupled Cluster | CCD | -52 | -61 | -53 | -61 | -61 | -60 | -59 | -59 | -60 | -61 | -60 | -60 | -61 | -58 | |||||
CCSD(T)=FULL | -57 | -54 | -55 | -54 | -52 | -55 | -53 | -52 | ||||||||||||
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 | -109 | ||||||||
density functional | B3LYP | -62 | -62 | -103 | -108 | -66 | ||||
Moller Plesset perturbation | MP2 | -69 |
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