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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 | -75.0941349 | -75.4720039 | 0.3778690 | 0.0000000 | 75.4720039 | ||||||
cm-1 | 666.0 | 818.8 | -152.8 | ||||||||
eV | -2043.415 | 0.083 | -2043.333 | -2053.698 | 0.102 | -2053.596 | 10.282 | -0.019 | 10.263 | 0.000 | 2053.698 |