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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 | -15.4753721 | -15.9006833 | 0.4253112 | 0.0000000 | 15.9006833 | ||||||
cm-1 | 1771.0 | 2780.0 | -1008.9 | ||||||||
eV | -421.106 | 0.220 | -420.887 | -432.680 | 0.345 | -432.335 | 11.573 | -0.125 | 11.448 | 0.000 | 432.680 |