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 | -70 |
---|---|---|
G2MP2 | -69 | |
G2 | -73 | |
G3 | -83 | |
G3B3 | -82 | |
G4 | -77 | |
CBS-Q | -87 |
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 | -254 | -243 | -222 | -230 | -206 | -191 | -207 | -207 | -199 | -0 | -206 | -194 | -189 | -191 | -184 | -182 | 184 | ||
density functional | LSDA | -163 | -137 | -137 | -134 | -121 | -121 | -99 | -117 | -117 | -114 | -121 | -107 | -96 | -92 | |||||
BLYP | -162 | -147 | -140 | -136 | 126 | -126 | -103 | -123 | -123 | -121 | -126 | -113 | ||||||||
B1B95 | -175 | -149 | -148 | -135 | -135 | -115 | -132 | -132 | -128 | -134 | -121 | -120 | -112 | -107 | -110 | |||||
B3LYP | -170 | -156 | -147 | -144 | -133 | -133 | -112 | -130 | -130 | -128 | -0 | -133 | -121 | -115 | -110 | -106 | -104 | |||
B3LYPultrafine | -133 | |||||||||||||||||||
B3PW91 | -178 | -163 | -153 | -151 | -139 | -139 | -119 | -136 | -136 | -134 | -139 | -127 | ||||||||
mPW1PW91 | -182 | -167 | -157 | -155 | -143 | -143 | -123 | -140 | -140 | -138 | -143 | -131 | ||||||||
M06-2X | 146 | -0 | ||||||||||||||||||
PBEPBE | -171 | -154 | -146 | -142 | -132 | -132 | -109 | -128 | -128 | -126 | -131 | -119 | -113 | -101 | ||||||
PBE1PBE | -0 | |||||||||||||||||||
HSEh1PBE | 167 | -0 | 0 | 130 | ||||||||||||||||
TPSSh | 140 | 119 | 134 | 127 | ||||||||||||||||
wB97X-D | 148 | 135 | 115 | 132 | 122 | 115 | 121 | 108 | ||||||||||||
B97D3 | 162 | 137 | 112 | 134 | 106 | 123 | 124 | 105 | ||||||||||||
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 | -172 | -155 | -144 | -134 | 119 | -119 | -93 | 117 | -117 | -106 | -0 | -119 | -97 | -85 | -88 | -77 | -72 | ||
MP2=FULL | -172 | -154 | -144 | -133 | -119 | -119 | -92 | -117 | -117 | -106 | -119 | -96 | -85 | -72 | ||||||
MP3 | -132 | 132 | ||||||||||||||||||
MP3=FULL | 131 | 112 | ||||||||||||||||||
MP4 | -138 | -114 | -112 | |||||||||||||||||
B2PLYP | 129 | |||||||||||||||||||
Configuration interaction | CID | -169 | -161 | -154 | -142 | -141 | ||||||||||||||
CISD | -168 | -160 | -154 | -143 | -143 | |||||||||||||||
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 | -153 | -148 | -139 | -130 | -130 | -112 | -130 | -130 | -122 | -131 | -117 | ||||||||
QCISD(T) | -120 | -120 | -106 | -100 | -92 | |||||||||||||||
Coupled Cluster | CCD | -157 | -148 | -143 | -127 | -127 | -107 | -126 | -126 | -116 | -127 | -110 | -106 | -96 | ||||||
CCSD | -131 | |||||||||||||||||||
CCSD(T) | -119 | -105 | -99 | -91 | ||||||||||||||||
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 | -223 | -200 | -225 | -201 | -220 | -218 | 188 | ||
density functional | B3LYP | -140 | -129 | -139 | -128 | -137 | -135 | 116 | ||
PBEPBE | 114 | |||||||||
Moller Plesset perturbation | MP2 | -126 | -112 | -122 | -109 | -119 | -117 | 90 |
Browse | |
---|---|
Previous | Next |