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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 | -14.8495439 | -15.1473072 | 0.2977633 | -14.8491571 | 0.2981501 | ||||||
cm-1 | 1054.7 | 966.2 | 88.5 | ||||||||
eV | -404.077 | 0.131 | -403.946 | -412.179 | 0.120 | -412.059 | 8.103 | 0.011 | 8.114 | -404.066 | 8.113 |