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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 | -130.0868161 | -130.4593447 | 0.3725285 | 0.0000000 | 130.4593447 | ||||||
cm-1 | 3017.5 | 3106.9 | -89.3 | ||||||||
eV | -3539.842 | 0.374 | -3539.468 | -3549.979 | 0.385 | -3549.594 | 10.137 | -0.011 | 10.126 | 0.000 | 3549.979 |