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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 | -342.1655790 | -342.5334576 | 0.3678786 | 0.0000000 | 342.5334576 | ||||||
cm-1 | 2835.5 | 2830.3 | 5.2 | ||||||||
eV | -9310.799 | 0.352 | -9310.447 | -9320.809 | 0.351 | -9320.458 | 10.010 | 0.001 | 10.011 | 0.000 | 9320.809 |