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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 | -5144.8726951 | -5145.2555303 | 0.3828351 | 0.0000000 | 5145.2555303 | ||||||
cm-1 | 169.3 | 156.1 | 13.3 | ||||||||
eV | -139999.106 | 0.021 | -139999.085 | -140009.523 | 0.019 | -140009.504 | 10.417 | 0.002 | 10.419 | 0.000 | 140009.523 |