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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 | -49.0130715 | -49.3646441 | 0.3515726 | 0.0000000 | 49.3646441 | ||||||
cm-1 | 192.9 | 1111.5 | -918.6 | ||||||||
eV | -1333.714 | 0.024 | -1333.690 | -1343.280 | 0.138 | -1343.142 | 9.567 | -0.114 | 9.453 | 0.000 | 1343.280 |