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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 | -958.4462334 | -958.7506967 | 0.3044633 | 0.0000000 | 958.7506967 | ||||||
cm-1 | 3711.1 | 3318.3 | 392.8 | ||||||||
eV | -26080.648 | 0.460 | -26080.188 | -26088.933 | 0.411 | -26088.522 | 8.285 | 0.049 | 8.334 | 0.000 | 26088.933 |