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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 | -459.7627604 | -460.2092862 | 0.4465258 | 0.0000000 | 460.2092862 | ||||||
cm-1 | 1315.9 | 1421.1 | -105.3 | ||||||||
eV | -12510.781 | 0.163 | -12510.618 | -12522.932 | 0.176 | -12522.755 | 12.151 | -0.013 | 12.138 | 0.000 | 12522.932 |