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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 | -75.4043928 | -75.7946812 | 0.3902884 | 0.0000000 | 75.7946812 | ||||||
cm-1 | 655.4 | 912.7 | -257.3 | ||||||||
eV | -2051.858 | 0.081 | -2051.777 | -2062.478 | 0.113 | -2062.365 | 10.620 | -0.032 | 10.588 | 0.000 | 2062.478 |