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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 | -75.4315775 | -75.8491755 | 0.4175981 | 0.0000000 | 75.8491755 | ||||||
cm-1 | 674.9 | 920.6 | -245.8 | ||||||||
eV | -2052.598 | 0.084 | -2052.514 | -2063.961 | 0.114 | -2063.847 | 11.363 | -0.030 | 11.333 | 0.000 | 2063.961 |