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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 | -129.3543395 | -129.7451719 | 0.3908324 | 0.0000000 | 129.7451719 | ||||||
cm-1 | 2835.5 | 2742.7 | 92.8 | ||||||||
eV | -3519.911 | 0.352 | -3519.559 | -3530.546 | 0.340 | -3530.206 | 10.635 | 0.012 | 10.647 | 0.000 | 3530.546 |