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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 | -75.3042864 | -75.7058238 | 0.4015374 | 0.0000000 | 75.7058238 | ||||||
cm-1 | 653.7 | 891.5 | -237.8 | ||||||||
eV | -2049.134 | 0.081 | -2049.053 | -2060.060 | 0.111 | -2059.950 | 10.926 | -0.029 | 10.897 | 0.000 | 2060.060 |