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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 | -402.9431968 | -403.1982562 | 0.2550593 | 0.0000000 | 403.1982562 | ||||||
cm-1 | 152.1 | 264.5 | -112.5 | ||||||||
eV | -10964.642 | 0.019 | -10964.623 | -10971.583 | 0.033 | -10971.550 | 6.941 | -0.014 | 6.927 | 0.000 | 10971.583 |