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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 | -2390.6531830 | -2391.0092737 | 0.3560907 | 0.0000000 | 2391.0092737 | ||||||
cm-1 | 1128.7 | 1173.2 | -44.6 | ||||||||
eV | -65052.981 | 0.140 | -65052.842 | -65062.671 | 0.145 | -65062.526 | 9.690 | -0.006 | 9.684 | 0.000 | 65062.671 |