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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 | -74.9842680 | -75.4315905 | 0.4473225 | 0.0000000 | 75.4315905 | ||||||
cm-1 | 658.4 | 942.4 | -284.0 | ||||||||
eV | -2040.426 | 0.082 | -2040.344 | -2052.598 | 0.117 | -2052.481 | 12.172 | -0.035 | 12.137 | 0.000 | 2052.598 |