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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 | -15.4101691 | -15.8374997 | 0.4273305 | 0.0000000 | 15.8374997 | ||||||
cm-1 | 1846.2 | 2792.3 | -946.1 | ||||||||
eV | -419.332 | 0.229 | -419.103 | -430.960 | 0.346 | -430.614 | 11.628 | -0.117 | 11.511 | 0.000 | 430.960 |