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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 | -183.2708212 | -183.6801217 | 0.4093005 | -183.2679293 | 0.4121923 | ||||||
cm-1 | 1848.1 | 2428.0 | -579.9 | ||||||||
eV | -4987.053 | 0.229 | -4986.824 | -4998.190 | 0.301 | -4997.889 | 11.138 | -0.072 | 11.066 | -4986.974 | 11.216 |