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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 | -15.4734884 | -15.8957951 | 0.4223067 | 0.0000000 | 15.8957951 | ||||||
cm-1 | 1849.6 | 2744.4 | -894.8 | ||||||||
eV | -421.055 | 0.229 | -420.826 | -432.547 | 0.340 | -432.206 | 11.492 | -0.111 | 11.381 | 0.000 | 432.547 |