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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 | -78.8425897 | -79.1390576 | 0.2964679 | 0.0000000 | 79.1390576 | ||||||
cm-1 | 12721.2 | 12511.2 | 210.1 | ||||||||
eV | -2145.416 | 1.577 | -2143.839 | -2153.483 | 1.551 | -2151.932 | 8.067 | 0.026 | 8.093 | 0.000 | 2153.483 |