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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 | -894.6209250 | -895.0562296 | 0.4353045 | 0.0000000 | 895.0562296 | ||||||
cm-1 | 2598.0 | 4148.7 | -1550.8 | ||||||||
eV | -24343.873 | 0.322 | -24343.551 | -24355.719 | 0.514 | -24355.204 | 11.845 | -0.192 | 11.653 | 0.000 | 24355.719 |