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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 | -1.7553732 | -2.1532759 | 0.3979027 | 0.0000000 | 2.1532759 | ||||||
cm-1 | 1691.3 | 2605.7 | -914.4 | ||||||||
eV | -47.766 | 0.210 | -47.556 | -58.594 | 0.323 | -58.271 | 10.827 | -0.113 | 10.714 | 0.000 | 58.594 |