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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 | -75.4532088 | -75.8750306 | 0.4218218 | 0.0000000 | 75.8750306 | ||||||
cm-1 | 648.3 | 888.1 | -239.8 | ||||||||
eV | -2053.186 | 0.080 | -2053.106 | -2064.665 | 0.110 | -2064.554 | 11.478 | -0.030 | 11.449 | 0.000 | 2064.665 |