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 | -487.9813347 | -488.3727239 | 0.3913891 | 0.0000000 | 488.3727239 | ||||||
cm-1 | 1050.7 | 968.2 | 82.5 | ||||||||
eV | -13278.647 | 0.130 | -13278.517 | -13289.298 | 0.120 | -13289.178 | 10.650 | 0.010 | 10.660 | 0.000 | 13289.298 |