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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -606.8880176 | -607.2896672 | 0.4016496 | 0.0000000 | 607.2896672 | ||||||
cm-1 | 909.7 | 804.2 | 105.5 | ||||||||
eV | -16514.263 | 0.113 | -16514.150 | -16525.192 | 0.100 | -16525.093 | 10.929 | 0.013 | 10.943 | 0.000 | 16525.192 |