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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 | -5148.0325063 | -5148.4190315 | 0.3865252 | 0.0000000 | 5148.4190315 | ||||||
cm-1 | 181.4 | 158.1 | 23.3 | ||||||||
eV | -140085.089 | 0.022 | -140085.066 | -140095.607 | 0.020 | -140095.587 | 10.518 | 0.003 | 10.521 | 0.000 | 140095.607 |