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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 | -131.9088543 | -132.3615441 | 0.4526898 | 0.0000000 | 132.3615441 | ||||||
cm-1 | 8997.3 | 9481.5 | -484.3 | ||||||||
eV | -3589.422 | 1.116 | -3588.307 | -3601.741 | 1.176 | -3600.565 | 12.318 | -0.060 | 12.258 | 0.000 | 3601.741 |