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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 | -32 |
---|---|---|
G2MP2 | -30 | |
G2 | -32 | |
G3 | -42 | |
G3B3 | -40 | |
CBS-Q | -37 |
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 | 30 | 2 | 2 | -0 | -280 | -280 | -281 | -281 | -281 | -281 | -282 | -278 | -281 | -281 | -282 | -281 | -281 | -281 | |
density functional | BLYP | -59 | -69 | -69 | -72 | -41 | -34 | -33 | -32 | -32 | -32 | -34 | -30 | |||||||
B1B95 | -92 | -100 | -100 | -102 | -105 | -105 | -106 | -106 | -106 | -107 | -108 | -105 | -110 | -106 | ||||||
B3LYP | -90 | -97 | -97 | -101 | -103 | -103 | -105 | -103 | -103 | -106 | -103 | -106 | -103 | -103 | -108 | -103 | -103 | |||
B3LYPultrafine | -103 | |||||||||||||||||||
B3PW91 | -98 | -105 | -105 | -109 | -111 | -111 | -113 | -112 | -112 | -113 | -114 | -111 | ||||||||
mPW1PW91 | -107 | -113 | -113 | -117 | -119 | -119 | -121 | -120 | -120 | -121 | -121 | -119 | ||||||||
M06-2X | -130 | -135 | ||||||||||||||||||
PBEPBE | -62 | -72 | -72 | -76 | -38 | -38 | -37 | -36 | -36 | -35 | -37 | -34 | ||||||||
PBE1PBE | -116 | |||||||||||||||||||
HSEh1PBE | -115 | |||||||||||||||||||
TPSSh | -111 | -113 | -112 | -111 | ||||||||||||||||
wB97X-D | -126 | -131 | -133 | -132 | -133 | -133 | -132 | -133 | ||||||||||||
B97D3 | -83 | -88 | -89 | -88 | -88 | -89 | -88 | -89 | ||||||||||||
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 | -34 | -20 | -20 | -59 | -56 | -56 | -59 | -56 | -56 | -53 | -57 | -62 | -50 | -46 | -65 | -49 | |||
MP2=FULL | -34 | -19 | -19 | -23 | -55 | -55 | -59 | -55 | -55 | -51 | -61 | -48 | -45 | |||||||
MP3 | -95 | -95 | ||||||||||||||||||
MP3=FULL | -95 | -99 | ||||||||||||||||||
MP4 | -31 | -11 | ||||||||||||||||||
Configuration interaction | CID | -92 | -92 | -87 | -117 | -121 | ||||||||||||||
CISD | -74 | -74 | -94 | -108 | -112 | |||||||||||||||
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 | -39 | -39 | -40 | -64 | -64 | -69 | -68 | -68 | -68 | -69 | -70 | ||||||||
QCISD(T) | -41 | -47 | -43 | -50 | -42 | |||||||||||||||
Coupled Cluster | CCD | -60 | -60 | -71 | -84 | -84 | -89 | -89 | -89 | -88 | -91 | -89 | -96 | -88 | ||||||
CCSD(T) | -44 | -51 | -64 | -54 | -66 | |||||||||||||||
CCSD(T)=FULL | -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 | 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 | -10 | -276 | -269 | -278 | -0 | -0 | -282 | ||
density functional | B3LYP | -112 | -112 | -113 | -112 | -101 | -101 | -104 | ||
PBEPBE | -34 | |||||||||
Moller Plesset perturbation | MP2 | -49 | -72 | -75 | -59 | -29 | -28 | -50 |
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