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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 | -75.0666993 | -75.3575427 | 0.2908434 | 0.0000000 | 75.3575427 | ||||||
cm-1 | 602.8 | 821.1 | -218.2 | ||||||||
eV | -2042.669 | 0.075 | -2042.594 | -2050.583 | 0.102 | -2050.481 | 7.914 | -0.027 | 7.887 | 0.000 | 2050.583 |