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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 | -130.0571264 | -130.4242528 | 0.3671264 | 0.0000000 | 130.4242528 | ||||||
cm-1 | 2907.2 | 2962.3 | -55.1 | ||||||||
eV | -3539.034 | 0.360 | -3538.674 | -3549.024 | 0.367 | -3548.657 | 9.990 | -0.007 | 9.983 | 0.000 | 3549.024 |