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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 | -546.8584709 | -547.2943857 | 0.4359148 | -546.8522817 | 0.4421040 | ||||||
cm-1 | 1757.7 | 1611.1 | 146.6 | ||||||||
eV | -14880.776 | 0.218 | -14880.558 | -14892.638 | 0.200 | -14892.438 | 11.862 | 0.018 | 11.880 | -14880.607 | 12.030 |