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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 | -797.2637476 | -797.5851203 | 0.3213727 | 0.0000000 | 797.5851203 | ||||||
cm-1 | 3868.0 | 3754.4 | 113.7 | ||||||||
eV | -21694.650 | 0.480 | -21694.170 | -21703.395 | 0.465 | -21702.929 | 8.745 | 0.014 | 8.759 | 0.000 | 21703.395 |