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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 | -5139.2190086 | -5139.6035679 | 0.3845593 | 0.0000000 | 5139.6035679 | ||||||
cm-1 | 132.8 | 134.4 | -1.6 | ||||||||
eV | -139845.261 | 0.016 | -139845.245 | -139855.726 | 0.017 | -139855.709 | 10.464 | -0.000 | 10.464 | 0.000 | 139855.726 |