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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 | -22.3409366 | -22.4916923 | 0.1507557 | 0.0000000 | 22.4916923 | ||||||
cm-1 | 385.6 | 324.6 | 61.0 | ||||||||
eV | -607.928 | 0.048 | -607.880 | -612.030 | 0.040 | -611.990 | 4.102 | 0.008 | 4.110 | 0.000 | 612.030 |