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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 | -472.4174833 | -472.7926740 | 0.3751907 | 0.0000000 | 472.7926740 | ||||||
cm-1 | 647.5 | 564.8 | 82.7 | ||||||||
eV | -12855.133 | 0.080 | -12855.053 | -12865.343 | 0.070 | -12865.273 | 10.209 | 0.010 | 10.220 | 0.000 | 12865.343 |