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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: Comparisons > Electrostatics > Polarizability |
semi-empirical | PM6 | 2.247 |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
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hartree fock | HF | 1.207 | 1.741 | 1.741 | 1.901 | 1.979 | 1.987 | 2.396 | 1.962 | 1.993 | 2.186 | 2.594 | 2.229 | 1.909 | 2.237 | 2.430 | 2.629 | 2.668 | 2.237 | 2.684 |
density functional | LSDA | 1.352 | 1.967 | 1.967 | 2.227 | 2.247 | 2.256 | 2.947 | 2.300 | 2.327 | 2.456 | 2.194 | 2.606 | 3.215 | 2.606 | |||||
BLYP | 1.437 | 2.360 | 2.450 | 2.562 | 2.303 | 3.400 | ||||||||||||||
B1B95 | 1.330 | 1.913 | 1.913 | 2.141 | 2.158 | 2.183 | 2.764 | 2.200 | 2.229 | 2.385 | 2.116 | 2.478 | 2.994 | 2.478 | ||||||
B3LYP | 1.358 | 1.943 | 1.943 | 2.180 | 2.212 | 2.219 | 2.849 | 2.247 | 2.274 | 2.425 | 3.047 | 2.585 | 2.154 | 2.488 | 3.110 | 3.164 | 2.488 | |||
B3LYPultrafine | 2.211 | 2.851 | 2.548 | 3.164 | ||||||||||||||||
B3PW91 | 1.336 | 2.247 | 2.409 | 3.041 | ||||||||||||||||
mPW1PW91 | 1.318 | 1.898 | 2.125 | 2.219 | 2.380 | 2.484 | 3.007 | 2.484 | ||||||||||||
M06-2X | 1.869 | 2.116 | 2.859 | |||||||||||||||||
PBEPBE | 1.396 | 2.035 | 2.034 | 2.313 | 2.318 | 2.327 | 3.031 | 2.370 | 2.398 | 2.529 | 3.233 | 2.266 | 2.679 | 3.317 | 3.293 | 2.679 | ||||
PBEPBEultrafine | 2.318 | |||||||||||||||||||
PBE1PBE | 2.166 | |||||||||||||||||||
HSEh1PBE | 1.903 | 2.170 | 2.761 | 2.488 | ||||||||||||||||
TPSSh | 2.255 | 2.869 | 2.584 | |||||||||||||||||
wB97X-D | 1.870 | 2.150 | 2.732 | 2.205 | 2.502 | 2.732 | 2.485 | 3.068 | ||||||||||||
B97D3 | 2.027 | 2.317 | 2.995 | 2.394 | 3.208 | 2.711 | 2.672 | 3.335 | 3.364 | |||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.825 | 1.825 | 2.106 | 2.165 | 2.172 | 2.152 | 2.508 | 2.090 | 2.478 | 3.083 | 2.478 | ||||||||
B2PLYP | 2.233 | 2.562 | ||||||||||||||||||
B2PLYP=FULLultrafine | 2.234 | 2.172 | 2.558 | 3.180 | ||||||||||||||||
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 | 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 | 2.056 | 2.110 | 2.168 | 2.210 | 2.005 | 2.009 | 2.352 | ||
density functional | B1B95 | 2.285 | 2.302 | |||||||
B3LYP | 2.348 | 2.367 | 2.489 | 2.492 | 2.295 | 2.300 | 2.700 | |||
PBEPBE | 2.841 | |||||||||
Moller Plesset perturbation | MP2 | 2.277 | 2.337 | 2.424 | 2.473 | 2.226 | 2.232 | 2.632 |
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