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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 | -896.7306629 | -897.0732661 | 0.3426032 | 0.0000000 | 897.0732661 | ||||||
cm-1 | 3804.1 | 3229.4 | 574.6 | ||||||||
eV | -24401.282 | 0.472 | -24400.811 | -24410.605 | 0.400 | -24410.205 | 9.323 | 0.071 | 9.394 | 0.000 | 24410.605 |