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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 | -75.4452601 | -75.8655894 | 0.4203293 | 0.0000000 | 75.8655894 | ||||||
cm-1 | 645.8 | 885.3 | -239.5 | ||||||||
eV | -2052.970 | 0.080 | -2052.890 | -2064.408 | 0.110 | -2064.298 | 11.438 | -0.030 | 11.408 | 0.000 | 2064.408 |