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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 | -127.8828509 | -128.2003824 | 0.3175316 | 0.0000000 | 128.2003824 | ||||||
cm-1 | 2404.6 | 2690.2 | -285.6 | ||||||||
eV | -3479.869 | 0.298 | -3479.571 | -3488.510 | 0.334 | -3488.176 | 8.640 | -0.035 | 8.605 | 0.000 | 3488.510 |