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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 | -150.3688161 | -150.7729312 | 0.4041150 | 0.0000000 | 150.7729312 | ||||||
cm-1 | 2799.7 | 3042.3 | -242.5 | ||||||||
eV | -4091.744 | 0.347 | -4091.396 | -4102.740 | 0.377 | -4102.363 | 10.997 | -0.030 | 10.966 | 0.000 | 4102.740 |