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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 | -919.9639254 | -920.3791379 | 0.4152125 | 0.0000000 | 920.3791379 | ||||||
cm-1 | 268.8 | 233.3 | 35.5 | ||||||||
eV | -25033.492 | 0.033 | -25033.458 | -25044.790 | 0.029 | -25044.761 | 11.299 | 0.004 | 11.303 | 0.000 | 25044.790 |