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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 | -99.7416370 | -100.3218019 | 0.5801649 | 0.0000000 | 100.3218019 | ||||||
cm-1 | 1470.9 | 1963.6 | -492.8 | ||||||||
eV | -2714.108 | 0.182 | -2713.926 | -2729.895 | 0.243 | -2729.652 | 15.787 | -0.061 | 15.726 | 0.000 | 2729.895 |