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 | -173.0373393 | -173.4743264 | 0.4369872 | -172.9110921 | 0.5632344 | ||||||
cm-1 | 1153.5 | 1460.5 | -307.0 | ||||||||
eV | -4708.585 | 0.143 | -4708.442 | -4720.476 | 0.181 | -4720.295 | 11.891 | -0.038 | 11.853 | -4705.150 | 15.326 |