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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 | -169.8645558 | -170.2420626 | 0.3775068 | 0.0000000 | 170.2420626 | ||||||
cm-1 | 10497.9 | 10740.2 | -242.2 | ||||||||
eV | -4622.250 | 1.302 | -4620.948 | -4632.522 | 1.332 | -4631.191 | 10.272 | -0.030 | 10.242 | 0.000 | 4632.522 |