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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 | -957.5091241 | -957.7940690 | 0.2849448 | 0.0000000 | 957.7940690 | ||||||
cm-1 | 3773.1 | 3425.9 | 347.2 | ||||||||
eV | -26055.148 | 0.468 | -26054.681 | -26062.902 | 0.425 | -26062.477 | 7.754 | 0.043 | 7.797 | 0.000 | 26062.902 |