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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 | -957.7065210 | -958.0072687 | 0.3007477 | 0.0000000 | 958.0072687 | ||||||
cm-1 | 3708.5 | 3349.4 | 359.2 | ||||||||
eV | -26060.520 | 0.460 | -26060.060 | -26068.704 | 0.415 | -26068.288 | 8.184 | 0.045 | 8.228 | 0.000 | 26068.704 |