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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 | -74.8130360 | -75.2502861 | 0.4372501 | 0.0000000 | 75.2502861 | ||||||
cm-1 | 553.6 | 852.6 | -299.0 | ||||||||
eV | -2035.766 | 0.069 | -2035.698 | -2047.664 | 0.106 | -2047.559 | 11.898 | -0.037 | 11.861 | 0.000 | 2047.664 |