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 | G4 | -20 |
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 | -75 | -16 | -27 | -14 | -20 | -20 | -16 | -21 | -58 | 239 | -58 | -25 | -27 | -27 | 250 | -26 | -26 | -26 | |
density functional | LSDA | -34 | 203 | -62 | -44 | -53 | -53 | -51 | -55 | -55 | -57 | -54 | -56 | -52 | ||||||
BLYP | -26 | -39 | -24 | -53 | -32 | -30 | -34 | -39 | -34 | -32 | -33 | |||||||||
B1B95 | -13 | -47 | -32 | -39 | -42 | -40 | -44 | -44 | -45 | -44 | -43 | -39 | ||||||||
B3LYP | -18 | -20 | -33 | -17 | -25 | -25 | -23 | -27 | -38 | -28 | -38 | -26 | -27 | -24 | -26 | -27 | ||||
B3LYPultrafine | -25 | -26 | ||||||||||||||||||
B3PW91 | -35 | -49 | -32 | -41 | -41 | -39 | -42 | -48 | -45 | -43 | -45 | |||||||||
mPW1PW91 | -74 | -34 | -50 | -48 | -40 | -40 | -38 | -42 | -50 | -47 | -42 | -44 | ||||||||
M06-2X | -38 | -27 | ||||||||||||||||||
PBEPBE | -47 | -54 | -54 | -52 | -56 | -52 | -58 | -56 | -57 | |||||||||||
PBE1PBE | -51 | |||||||||||||||||||
TPSSh | -45 | -44 | -50 | -49 | ||||||||||||||||
wB97X-D | -56 | -54 | -54 | -54 | -53 | -54 | -56 | -56 | ||||||||||||
B97D3 | -54 | -78 | -64 | -33 | -36 | -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 | ||
Moller Plesset perturbation | MP2 | 220 | -52 | -40 | -44 | -44 | -40 | -46 | -49 | 232 | -48 | -39 | -36 | -44 | -35 | |||||
MP2=FULL | -42 | -54 | -40 | -47 | -47 | -43 | -48 | -49 | -41 | -41 | -38 | -43 | ||||||||
MP3 | -45 | -40 | ||||||||||||||||||
MP3=FULL | -42 | -38 | ||||||||||||||||||
MP4 | -40 | |||||||||||||||||||
B2PLYP | -28 | |||||||||||||||||||
Configuration interaction | CID | 252 | 249 | |||||||||||||||||
CISD | 239 | 245 | ||||||||||||||||||
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 | -25 | -24 | -24 | 248 | -26 | 258 | -14 | ||||||||||||
QCISD(T) | -33 | |||||||||||||||||||
Coupled Cluster | CCD | -21 | -23 | |||||||||||||||||
CCSD | -23 | |||||||||||||||||||
CCSD(T) | -32 | -33 | -29 | -32 | -29 | |||||||||||||||
CCSD(T)=FULL | -40 | |||||||||||||||||||
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 | -59 | -59 | -59 | -59 | -60 | -49 | -28 | ||
density functional | B3LYP | -35 | -38 | -35 | -38 | -36 | -29 | -27 | ||
Moller Plesset perturbation | MP2 | -46 | -45 | -48 | -47 | -47 | -38 | -37 |
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