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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 | -15.3758340 | -15.7714622 | 0.3956282 | -15.3563865 | 0.4150758 | ||||||
cm-1 | 1661.1 | 2657.0 | -996.0 | ||||||||
eV | -418.398 | 0.206 | -418.192 | -429.163 | 0.329 | -428.834 | 10.766 | -0.123 | 10.642 | -417.869 | 11.295 |