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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 | -75.4460570 | -75.8670399 | 0.4209829 | 0.0000000 | 75.8670399 | ||||||
cm-1 | 645.3 | 884.7 | -239.4 | ||||||||
eV | -2052.992 | 0.080 | -2052.912 | -2064.447 | 0.110 | -2064.337 | 11.456 | -0.030 | 11.426 | 0.000 | 2064.447 |