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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 | -38.4983400 | -38.8839762 | 0.3856363 | 0.0000000 | 38.8839762 | ||||||
cm-1 | 3416.4 | 3662.2 | -245.7 | ||||||||
eV | -1047.593 | 0.424 | -1047.170 | -1058.087 | 0.454 | -1057.633 | 10.494 | -0.030 | 10.463 | 0.000 | 1058.087 |