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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 | -10.4159024 | -10.8327840 | 0.4168815 | 0.0000000 | 10.8327840 | ||||||
cm-1 | 630.3 | 861.6 | -231.3 | ||||||||
eV | -283.431 | 0.078 | -283.353 | -294.775 | 0.107 | -294.668 | 11.344 | -0.029 | 11.315 | 0.000 | 294.775 |