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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 | -129.8422128 | -130.2068174 | 0.3646046 | 0.0000000 | 130.2068174 | ||||||
cm-1 | 4131.0 | 2893.2 | 1237.8 | ||||||||
eV | -3533.186 | 0.512 | -3532.674 | -3543.108 | 0.359 | -3542.749 | 9.921 | 0.153 | 10.075 | 0.000 | 3543.108 |