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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 | -172.8615694 | -173.2174724 | 0.3559030 | 0.0000000 | 173.2174724 | ||||||
cm-1 | 3812.7 | 4130.4 | -317.7 | ||||||||
eV | -4703.803 | 0.473 | -4703.330 | -4713.487 | 0.512 | -4712.975 | 9.685 | -0.039 | 9.645 | 0.000 | 4713.487 |