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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 | -39 |
G3 | -51 | |
G3B3 | -52 | |
G4 | -49 | |
CBS-Q | -50 |
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 | -315 | -307 | -307 | -315 | -308 | -308 | -309 | -310 | -310 | -309 | -310 | -309 | -309 | -312 | -309 | -309 | -309 | ||
density functional | BLYP | -64 | -57 | -57 | -59 | -51 | -51 | -49 | -48 | -48 | -48 | -50 | -48 | |||||||
B1B95 | -153 | -135 | -135 | -137 | -138 | -138 | -138 | -139 | -139 | -140 | -141 | -138 | -70 | -151 | ||||||
B3LYP | -150 | -133 | -133 | -137 | -137 | -137 | -137 | -137 | -137 | -139 | -140 | -136 | -135 | -141 | -136 | -135 | ||||
B3LYPultrafine | -137 | |||||||||||||||||||
B3PW91 | -156 | -140 | -140 | -144 | -143 | -143 | -144 | -143 | -143 | -144 | -146 | -142 | ||||||||
mPW1PW91 | -164 | -149 | -149 | -153 | -151 | -151 | -152 | -152 | -152 | -152 | -154 | -150 | ||||||||
M06-2X | -171 | |||||||||||||||||||
PBEPBE | -122 | -63 | -63 | -66 | -106 | -106 | -52 | -106 | -106 | -108 | -109 | -104 | ||||||||
HSEh1PBE | -148 | |||||||||||||||||||
TPSSh | -141 | -141 | -141 | -139 | ||||||||||||||||
wB97X-D | -160 | -161 | -162 | -163 | -160 | -162 | -161 | -161 | ||||||||||||
B97D3 | -121 | -67 | -67 | -67 | -64 | -66 | -65 | -65 | ||||||||||||
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 | -57 | -52 | -52 | -56 | -65 | -65 | -66 | -65 | -65 | -61 | -70 | -59 | -54 | -71 | -58 | -53 | |||
MP2=FULL | -57 | -51 | -51 | -56 | -64 | -64 | -66 | -65 | -65 | -60 | -69 | -56 | -52 | -52 | ||||||
MP3 | -143 | -143 | ||||||||||||||||||
MP3=FULL | -143 | -144 | ||||||||||||||||||
MP4 | -47 | -59 | -59 | -51 | ||||||||||||||||
Configuration interaction | CID | -138 | -138 | -144 | -157 | -160 | ||||||||||||||
CISD | -122 | -122 | -128 | -141 | -144 | |||||||||||||||
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 | -65 | -65 | -70 | -87 | -87 | -88 | -90 | -90 | -87 | -92 | -87 | ||||||||
QCISD(T) | -59 | -65 | -56 | -67 | -55 | |||||||||||||||
Coupled Cluster | CCD | -95 | -95 | -101 | -118 | -118 | -119 | -121 | -121 | -118 | -123 | -118 | -125 | -117 | ||||||
CCSD | -96 | |||||||||||||||||||
CCSD(T) | -62 | -67 | -59 | -55 | -69 | -58 | -54 | |||||||||||||
CCSD(T)=FULL | -61 | -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 | -321 | -310 | -319 | -309 | -313 | -313 | -309 | ||
density functional | B3LYP | -155 | -150 | -154 | -149 | -138 | -138 | -136 | ||
PBEPBE | -40 | |||||||||
Moller Plesset perturbation | MP2 | -77 | -85 | -69 | -74 | -57 | -57 | -58 |
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