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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: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity |
composite | G3 | 0.430 |
---|---|---|
G3B3 | 0.442 | |
G4 | 0.402 | |
CBS-Q | 0.366 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -12.082 | 0.157 | 0.162 | 0.145 | 0.148 | 0.145 | 0.290 | 0.229 | 0.226 | 0.147 | 0.052 | 0.207 | 0.239 | 0.305 | 0.336 | 0.340 | 0.339 | 0.239 | 0.343 | |
density functional | BLYP | -11.106 | 0.215 | 0.212 | 0.187 | 0.187 | 0.184 | 0.340 | 0.227 | 0.224 | 0.166 | 0.217 | 0.230 | ||||||||
B1B95 | -11.324 | 0.209 | 0.187 | 0.184 | 0.202 | 0.206 | 0.153 | 0.205 | 0.339 | 0.338 | |||||||||||
B3LYP | -11.049 | 0.345 | 0.343 | 0.325 | 0.324 | 0.321 | 0.455 | 0.365 | 0.363 | 0.305 | 0.218 | 0.357 | 0.367 | 0.426 | 0.470 | 0.468 | 0.469 | 0.367 | |||
B3LYPultrafine | 0.323 | 0.468 | |||||||||||||||||||
B3PW91 | -11.145 | 0.399 | 0.396 | 0.362 | 0.359 | 0.357 | 0.470 | 0.403 | 0.401 | 0.341 | 0.395 | 0.402 | |||||||||
mPW1PW91 | -11.212 | 0.414 | 0.389 | 0.350 | 0.362 | 0.360 | 0.477 | 0.411 | 0.392 | 0.327 | 0.385 | 0.392 | 0.392 | ||||||||
M06-2X | 0.114 | 0.180 | |||||||||||||||||||
PBEPBE | -11.202 | 0.382 | 0.377 | 0.331 | 0.327 | 0.325 | 0.455 | 0.366 | 0.364 | 0.303 | 0.361 | 0.365 | 0.365 | ||||||||
PBE1PBE | 0.340 | ||||||||||||||||||||
HSEh1PBE | 0.380 | 0.332 | 0.380 | ||||||||||||||||||
TPSSh | 0.289 | 0.400 | 0.278 | 0.340 | |||||||||||||||||
wB97X-D | 0.258 | 0.226 | 0.345 | 0.284 | 0.098 | 0.345 | 0.296 | 0.397 | |||||||||||||
B97D3 | 0.190 | 0.141 | 0.273 | 0.185 | 0.270 | 0.058 | 0.189 | 0.293 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -12.203 | 0.147 | 0.152 | 0.131 | 0.134 | 0.135 | 0.285 | 0.210 | 0.214 | 0.148 | 0.023 | 0.207 | 0.251 | 0.354 | 0.360 | 0.251 | ||||
MP2=FULL | -12.213 | 0.148 | 0.157 | 0.132 | 0.139 | 0.139 | 0.287 | 0.211 | 0.215 | 0.159 | 0.208 | 0.251 | |||||||||
MP3 | 0.133 | ||||||||||||||||||||
MP3=FULL | 0.139 | 0.287 | |||||||||||||||||||
MP4 | 0.147 | 0.133 | 0.215 | 0.261 | |||||||||||||||||
B2PLYP | 0.187 | ||||||||||||||||||||
Configuration interaction | CID | 0.144 | 0.150 | 0.127 | 0.131 | 0.206 | |||||||||||||||
CISD | 0.145 | 0.121 | 0.126 | 0.201 | |||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.139 | 0.121 | 0.127 | 0.130 | 0.278 | 0.201 | 0.210 | 0.145 | 0.204 | 0.256 | 0.256 | |||||||||
QCISD(T) | 0.134 | 0.211 | 0.264 | 0.368 | 0.372 | ||||||||||||||||
Coupled Cluster | CCD | 0.144 | 0.150 | 0.127 | 0.131 | 0.133 | 0.281 | 0.206 | 0.212 | 0.144 | 0.205 | 0.255 | 0.361 | 0.363 | |||||||
CCSD | 0.125 | ||||||||||||||||||||
CCSD(T) | 0.211 | 0.264 | 0.335 | 0.368 | 0.372 | 0.372 | 0.264 | ||||||||||||||
CCSD(T)=FULL | 0.217 | ||||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.089 | 0.140 | 0.336 | 0.324 | -0.006 | -0.701 | 0.204 | ||
density functional | B3LYP | 0.241 | 0.278 | 0.436 | 0.425 | 0.156 | -0.367 | 0.340 | ||
PBEPBE | 0.341 | |||||||||
Moller Plesset perturbation | MP2 | 0.078 | 0.130 | 0.313 | 0.304 | -0.012 | -0.731 | 0.210 |