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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 | -957.1016856 | -957.4044486 | 0.3027631 | 0.0000000 | 957.4044486 | ||||||
cm-1 | 3708.5 | 3355.3 | 353.1 | ||||||||
eV | -26044.061 | 0.460 | -26043.602 | -26052.300 | 0.416 | -26051.884 | 8.239 | 0.044 | 8.282 | 0.000 | 26052.300 |