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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 | -138.7389474 | -139.0663855 | 0.3274380 | 0.0000000 | 139.0663855 | ||||||
cm-1 | 5694.5 | 5202.3 | 492.3 | ||||||||
eV | -3775.279 | 0.706 | -3774.573 | -3784.189 | 0.645 | -3783.544 | 8.910 | 0.061 | 8.971 | 0.000 | 3784.189 |