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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 | -630.1345597 | -630.4572098 | 0.3226501 | 0.0000000 | 630.4572098 | ||||||
cm-1 | 232.7 | 294.6 | -61.9 | ||||||||
eV | -17146.833 | 0.029 | -17146.805 | -17155.613 | 0.037 | -17155.577 | 8.780 | -0.008 | 8.772 | 0.000 | 17155.613 |