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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 | -129.9137744 | -130.2846098 | 0.3708354 | 0.0000000 | 130.2846098 | ||||||
cm-1 | 2820.7 | 2728.0 | 92.7 | ||||||||
eV | -3535.134 | 0.350 | -3534.784 | -3545.225 | 0.338 | -3544.886 | 10.091 | 0.011 | 10.102 | 0.000 | 3545.225 |