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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 | -26.0008736 | -26.4329640 | 0.4320904 | 0.0000000 | 26.4329640 | ||||||
cm-1 | 4169.5 | 5591.3 | -1421.7 | ||||||||
eV | -707.520 | 0.517 | -707.003 | -719.278 | 0.693 | -718.584 | 11.758 | -0.176 | 11.582 | 0.000 | 719.278 |