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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 | -894.4651711 | -894.8004562 | 0.3352851 | -894.3765925 | 0.4238638 | ||||||
cm-1 | 4061.0 | 3529.0 | 532.1 | ||||||||
eV | -24339.635 | 0.504 | -24339.132 | -24348.759 | 0.438 | -24348.321 | 9.124 | 0.066 | 9.190 | -24337.225 | 11.534 |