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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 | -108.6868928 | -109.2521993 | 0.5653065 | 0.0000000 | 109.2521993 | ||||||
cm-1 | 1077.0 | 1188.8 | -111.9 | ||||||||
eV | -2957.521 | 0.134 | -2957.387 | -2972.904 | 0.147 | -2972.756 | 15.383 | -0.014 | 15.369 | 0.000 | 2972.904 |