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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 | -131.9221803 | -132.3751625 | 0.4529822 | 0.0000000 | 132.3751625 | ||||||
cm-1 | 8983.1 | 9483.7 | -500.6 | ||||||||
eV | -3589.785 | 1.114 | -3588.671 | -3602.111 | 1.176 | -3600.936 | 12.326 | -0.062 | 12.264 | 0.000 | 3602.111 |