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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 | -130.0877759 | -130.4567547 | 0.3689789 | 0.0000000 | 130.4567547 | ||||||
cm-1 | 2852.1 | 2850.0 | 2.1 | ||||||||
eV | -3539.868 | 0.354 | -3539.515 | -3549.909 | 0.353 | -3549.555 | 10.040 | 0.000 | 10.041 | 0.000 | 3549.909 |