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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 | -138.4601870 | -138.7751856 | 0.3149987 | 0.0000000 | 138.7751856 | ||||||
cm-1 | 5745.8 | 5270.3 | 475.4 | ||||||||
eV | -3767.693 | 0.712 | -3766.981 | -3776.265 | 0.653 | -3775.611 | 8.572 | 0.059 | 8.630 | 0.000 | 3776.265 |