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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 | -129.6064216 | -129.9665351 | 0.3601135 | 0.0000000 | 129.9665351 | ||||||
cm-1 | 2805.7 | 2788.9 | 16.8 | ||||||||
eV | -3526.770 | 0.348 | -3526.422 | -3536.569 | 0.346 | -3536.223 | 9.799 | 0.002 | 9.801 | 0.000 | 3536.569 |