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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 | -75.3054994 | -75.7349104 | 0.4294110 | 0.0000000 | 75.7349104 | ||||||
cm-1 | 645.3 | 845.0 | -199.8 | ||||||||
eV | -2049.167 | 0.080 | -2049.087 | -2060.852 | 0.105 | -2060.747 | 11.685 | -0.025 | 11.660 | 0.000 | 2060.852 |