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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 | -393.3958252 | -393.8273586 | 0.4315334 | 0.0000000 | 393.8273586 | ||||||
cm-1 | 574.7 | 625.2 | -50.5 | ||||||||
eV | -10704.845 | 0.071 | -10704.774 | -10716.587 | 0.078 | -10716.510 | 11.743 | -0.006 | 11.736 | 0.000 | 10716.587 |