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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 | -74.6564009 | -74.9542799 | 0.2978789 | 0.0000000 | 74.9542799 | ||||||
cm-1 | 564.7 | 829.6 | -264.9 | ||||||||
eV | -2031.504 | 0.070 | -2031.434 | -2039.610 | 0.103 | -2039.507 | 8.106 | -0.033 | 8.073 | 0.000 | 2039.610 |