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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 | -15.4929047 | -15.9191744 | 0.4262697 | 0.0000000 | 15.9191744 | ||||||
cm-1 | 1698.8 | 2811.2 | -1112.3 | ||||||||
eV | -421.583 | 0.211 | -421.373 | -433.183 | 0.349 | -432.834 | 11.599 | -0.138 | 11.461 | 0.000 | 433.183 |