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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 | -243.2910789 | -243.6464632 | 0.3553842 | 0.0000000 | 243.6464632 | ||||||
cm-1 | 2563.9 | 3611.7 | -1047.7 | ||||||||
eV | -6620.287 | 0.318 | -6619.969 | -6629.957 | 0.448 | -6629.510 | 9.670 | -0.130 | 9.541 | 0.000 | 6629.957 |