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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 | -151.0672134 | -151.4364693 | 0.3692559 | 0.0000000 | 151.4364693 | ||||||
cm-1 | 5702.3 | 5562.3 | 140.0 | ||||||||
eV | -4110.748 | 0.707 | -4110.041 | -4120.796 | 0.690 | -4120.106 | 10.048 | 0.017 | 10.065 | 0.000 | 4120.796 |