Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G4 | 6.222 |
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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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.769 | 5.136 | 5.132 | 5.245 | 5.251 | 5.238 | 5.082 | 5.231 | 5.237 | 5.205 | 5.269 | 5.217 | 5.088 | |||
density functional | LSDA | 5.131 | 6.675 | 6.675 | 6.586 | 6.490 | 6.498 | 6.689 | 6.695 | 6.693 | 6.488 | 6.635 | 6.694 | 6.749 | 6.719 | ||
BLYP | 5.854 | ||||||||||||||||
B1B95 | 4.688 | 6.040 | 6.040 | 5.920 | 5.801 | 5.659 | 5.955 | 5.939 | 5.934 | 5.783 | 5.920 | 5.927 | 5.991 | 5.948 | |||
B3LYP | 4.816 | 6.199 | 6.199 | 6.108 | 5.974 | 5.976 | 6.164 | 6.153 | 6.148 | 5.954 | 6.167 | 6.111 | 6.147 | 6.213 | 6.172 | ||
B3LYPultrafine | 5.974 | 6.171 | |||||||||||||||
mPW1PW91 | 4.858 | 6.300 | 6.300 | 6.169 | 6.034 | 6.035 | 6.184 | 6.176 | 6.169 | 6.009 | 6.148 | 6.161 | |||||
M06-2X | 6.146 | ||||||||||||||||
PBEPBE | 4.807 | 6.246 | 6.246 | 6.135 | 6.034 | 6.037 | 6.228 | 6.204 | 6.200 | 6.023 | 6.166 | 6.214 | |||||
PBE1PBE | 6.008 | ||||||||||||||||
TPSSh | 5.994 | 6.142 | 6.128 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3.496 | 5.446 | 5.141 | 5.469 | 5.586 | 5.783 | 5.847 | |||||||||
MP2=FULL | 3.494 | 5.444 | 5.503 | 5.793 | 5.863 | ||||||||||||
ROMP2 | 12.268 | 12.193 | 14.887 | 15.359 | 15.567 | 15.499 | 15.925 | 16.744 | 15.359 | 17.462 | 15.718 | ||||||
MP3 | 5.342 | ||||||||||||||||
MP3=FULL | 5.353 | 5.608 | |||||||||||||||
MP4 | 5.128 | 5.549 | |||||||||||||||
B2PLYP | 6.008 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 5.811 | 5.811 | 5.735 | 5.594 | 5.658 | 5.822 | 5.828 | 5.894 | 5.762 | 5.888 | 5.979 | |||||
Coupled Cluster | CCD | 5.588 | 5.379 | 5.420 | 5.631 | 5.656 | 5.719 | 5.610 | 5.633 | 5.857 | 5.818 | 5.908 | |||||
CCSD(T)=FULL | 5.555 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.515 | 5.423 | 5.236 | 5.466 | 5.467 | ||||
density functional | B3LYP | 6.350 | 6.173 | 6.353 | 6.159 | 6.337 | 6.332 | |||
Moller Plesset perturbation | MP2 | 5.718 | 5.709 | 5.672 | 5.672 |