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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 | -957.4619438 | -957.7556705 | 0.2937267 | 0.0000000 | 957.7556705 | ||||||
cm-1 | 3760.0 | 3390.6 | 369.4 | ||||||||
eV | -26053.864 | 0.466 | -26053.398 | -26061.857 | 0.420 | -26061.437 | 7.993 | 0.046 | 8.039 | 0.000 | 26061.857 |