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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 | -552.1649470 | -552.5674669 | 0.4025199 | 0.0000000 | 552.5674669 | ||||||
cm-1 | 311.1 | 403.4 | -92.4 | ||||||||
eV | -15025.172 | 0.039 | -15025.134 | -15036.125 | 0.050 | -15036.075 | 10.953 | -0.011 | 10.942 | 0.000 | 15036.125 |