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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 | -609.9094618 | -610.3108466 | 0.4013848 | 0.0000000 | 610.3108466 | ||||||
cm-1 | 1478.4 | 1234.1 | 244.3 | ||||||||
eV | -16596.480 | 0.183 | -16596.297 | -16607.403 | 0.153 | -16607.250 | 10.922 | 0.030 | 10.953 | 0.000 | 16607.403 |