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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 | -93.1832239 | -93.5448237 | 0.3615998 | 0.0000000 | 93.5448237 | ||||||
cm-1 | 4707.8 | 5604.9 | -897.1 | ||||||||
eV | -2535.644 | 0.584 | -2535.061 | -2545.484 | 0.695 | -2544.789 | 9.840 | -0.111 | 9.728 | 0.000 | 2545.484 |