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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 | -138.8088035 | -139.1417124 | 0.3329089 | 0.0000000 | 139.1417124 | ||||||
cm-1 | 5895.0 | 5380.4 | 514.6 | ||||||||
eV | -3777.180 | 0.731 | -3776.449 | -3786.239 | 0.667 | -3785.571 | 9.059 | 0.064 | 9.123 | 0.000 | 3786.239 |