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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 | -153.3819296 | -153.7544802 | 0.3725506 | 0.0000000 | 153.7544802 | ||||||
cm-1 | 11178.0 | 11699.0 | -521.1 | ||||||||
eV | -4173.735 | 1.386 | -4172.349 | -4183.872 | 1.450 | -4182.422 | 10.138 | -0.065 | 10.073 | 0.000 | 4183.872 |