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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 | -75.4687263 | -75.8670832 | 0.3983569 | 0.0000000 | 75.8670832 | ||||||
cm-1 | 647.4 | 909.1 | -261.7 | ||||||||
eV | -2053.608 | 0.080 | -2053.528 | -2064.448 | 0.113 | -2064.336 | 10.840 | -0.032 | 10.807 | 0.000 | 2064.448 |