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 | -2237.6637407 | -2238.0142597 | 0.3505190 | 0.0000000 | 2238.0142597 | ||||||
cm-1 | 4536.4 | 4618.1 | -81.7 | ||||||||
eV | -60889.927 | 0.562 | -60889.365 | -60899.465 | 0.573 | -60898.893 | 9.538 | -0.010 | 9.528 | 0.000 | 60899.465 |