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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 | -74.5334443 | -74.9880169 | 0.4545727 | 0.0000000 | 74.9880169 | ||||||
cm-1 | 576.3 | 935.2 | -358.9 | ||||||||
eV | -2028.158 | 0.071 | -2028.087 | -2040.528 | 0.116 | -2040.412 | 12.370 | -0.044 | 12.325 | 0.000 | 2040.528 |