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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 | 13 |
G3 | 3 | |
G3B3 | 0 | |
G4 | 4 | |
CBS-Q | 4 |
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 | -119 | -93 | -93 | -94 | -83 | -83 | -66 | -70 | -72 | -78 | -67 | -74 | -69 | -67 | -63 | -64 | -64 | -71 | |
density functional | LSDA | -55 | -37 | -37 | -34 | -24 | -24 | -21 | -17 | -19 | -17 | -20 | -21 | -18 | -15 | -16 | ||||
BLYP | -29 | -20 | -20 | -18 | -11 | -11 | -9 | -4 | -7 | -5 | -8 | -9 | -6 | |||||||
B1B95 | -44 | -33 | -33 | -32 | -22 | -22 | -18 | -13 | -15 | -16 | -16 | -18 | -15 | -13 | -15 | |||||
B3LYP | -37 | -26 | -26 | -24 | -15 | -16 | -11 | -8 | -10 | -10 | -10 | -12 | -9 | -7 | -7 | -8 | -8 | |||
B3LYPultrafine | -15 | -12 | -9 | -7 | -8 | |||||||||||||||
B3PW91 | -60 | -46 | -46 | -45 | -36 | -36 | -29 | -27 | -29 | -30 | -29 | -31 | -28 | |||||||
mPW1PW91 | -65 | -50 | -50 | -50 | -40 | -40 | -32 | -30 | -32 | -34 | -32 | -35 | -31 | -28 | -29 | |||||
M06-2X | -45 | -37 | -37 | -33 | -21 | -21 | -15 | -18 | -20 | -14 | -21 | -18 | -16 | -14 | -14 | |||||
PBEPBE | -56 | -44 | -44 | -43 | -35 | -35 | -30 | -26 | -28 | -29 | -29 | -31 | -27 | -25 | -26 | |||||
PBEPBEultrafine | -35 | -31 | -27 | -25 | -26 | |||||||||||||||
PBE1PBE | -65 | -51 | -51 | -50 | -40 | -40 | -32 | -30 | -32 | -35 | -32 | -35 | -31 | -27 | -29 | |||||
HSEh1PBE | -64 | -50 | -50 | -49 | -40 | -40 | -32 | -29 | -31 | -34 | -31 | -34 | -30 | -27 | -28 | |||||
TPSSh | -27 | |||||||||||||||||||
wB97X-D | -28 | -16 | -5 | -7 | -4 | -5 | -4 | -2 | ||||||||||||
B97D3 | -15 | -10 | 13 | 2 | 13 | 6 | 6 | 12 | ||||||||||||
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 | -92 | -69 | -69 | -68 | -50 | -48 | -29 | -34 | -33 | -34 | -31 | -36 | -24 | -18 | -19 | -15 | -12 | ||
MP2=FULL | -91 | -69 | -69 | -68 | -51 | -49 | -30 | -34 | -33 | -34 | -31 | -36 | -23 | -19 | -19 | -15 | -13 | |||
MP3 | -41 | -21 | ||||||||||||||||||
MP3=FULL | -41 | -22 | ||||||||||||||||||
MP4 | -56 | -35 | -18 | -18 | -20 | -10 | -6 | -4 | ||||||||||||
MP4=FULL | -56 | -36 | -18 | -20 | -10 | -6 | -4 | |||||||||||||
Configuration interaction | CID | -57 | -57 | -56 | -37 | -24 | ||||||||||||||
CISD | -56 | -56 | -55 | -37 | -24 | |||||||||||||||
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 | -52 | -52 | -50 | -31 | -28 | -17 | -17 | -15 | -15 | -16 | -17 | -9 | -6 | -5 | |||||
QCISD(T) | -29 | -14 | -15 | -6 | -3 | -2 | ||||||||||||||
Coupled Cluster | CCD | -53 | -53 | -51 | -32 | -29 | -17 | -18 | -16 | -15 | -16 | -17 | -9 | -5 | -4 | |||||
CCSD | -31 | -16 | -17 | -9 | -7 | -6 | -5 | -5 | ||||||||||||
CCSD=FULL | -32 | -17 | -17 | -9 | -8 | -6 | -6 | -6 | ||||||||||||
CCSD(T) | -29 | -14 | -15 | -6 | -3 | -3 | -2 | -1 | ||||||||||||
CCSD(T)=FULL | -29 | -14 | -15 | -6 | -5 | -3 | -2 | -2 | ||||||||||||
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 | -79 | -72 | -79 | -72 | -88 | -88 | -66 | ||
density functional | B3LYP | -21 | -16 | -19 | -13 | -32 | -32 | -7 | ||
PBEPBE | -26 | |||||||||
Moller Plesset perturbation | MP2 | -55 | -45 | -51 | -41 | -64 | -64 | -21 |
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