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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 | -831.1023707 | -831.4886324 | 0.3862618 | 0.0000000 | 831.4886324 | ||||||
cm-1 | 182.5 | 161.1 | 21.5 | ||||||||
eV | -22615.446 | 0.023 | -22615.423 | -22625.956 | 0.020 | -22625.936 | 10.511 | 0.003 | 10.513 | 0.000 | 22625.956 |