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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 | -169.9976926 | -170.4104512 | 0.4127585 | 0.0000000 | 170.4104512 | ||||||
cm-1 | 10528.4 | 10549.6 | -21.2 | ||||||||
eV | -4625.872 | 1.305 | -4624.567 | -4637.104 | 1.308 | -4635.796 | 11.232 | -0.003 | 11.229 | 0.000 | 4637.104 |