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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 | -62.2613701 | -62.6467443 | 0.3853742 | 0.0000000 | 62.6467443 | ||||||
cm-1 | 544.1 | 569.2 | -25.1 | ||||||||
eV | -1694.218 | 0.067 | -1694.151 | -1704.705 | 0.071 | -1704.634 | 10.487 | -0.003 | 10.483 | 0.000 | 1704.705 |