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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 | -75.2254526 | -75.6985340 | 0.4730814 | 0.0000000 | 75.6985340 | ||||||
cm-1 | 1482.5 | 1775.9 | -293.4 | ||||||||
eV | -2046.989 | 0.184 | -2046.805 | -2059.862 | 0.220 | -2059.642 | 12.873 | -0.036 | 12.837 | 0.000 | 2059.862 |