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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 | -243.3742065 | -243.7615388 | 0.3873323 | 0.0000000 | 243.7615388 | ||||||
cm-1 | 2999.7 | 3963.2 | -963.4 | ||||||||
eV | -6622.549 | 0.372 | -6622.177 | -6633.089 | 0.491 | -6632.597 | 10.540 | -0.119 | 10.420 | 0.000 | 6633.089 |