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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 | -831.1438618 | -831.5303168 | 0.3864551 | 0.0000000 | 831.5303168 | ||||||
cm-1 | 188.8 | 172.5 | 16.3 | ||||||||
eV | -22616.575 | 0.023 | -22616.551 | -22627.091 | 0.021 | -22627.069 | 10.516 | 0.002 | 10.518 | 0.000 | 22627.091 |