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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 | -2860.2859062 | -2860.5473721 | 0.2614659 | 0.0000000 | 2860.5473721 | ||||||
cm-1 | 266.0 | 213.1 | 52.9 | ||||||||
eV | -77832.338 | 0.033 | -77832.305 | -77839.453 | 0.026 | -77839.426 | 7.115 | 0.007 | 7.121 | 0.000 | 77839.453 |