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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 | -138.7594565 | -139.0934799 | 0.3340234 | 0.0000000 | 139.0934799 | ||||||
cm-1 | 5693.8 | 5185.4 | 508.4 | ||||||||
eV | -3775.837 | 0.706 | -3775.131 | -3784.926 | 0.643 | -3784.283 | 9.089 | 0.063 | 9.152 | 0.000 | 3784.926 |