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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 | -534.8911786 | -535.2917983 | 0.4006197 | 0.0000000 | 535.2917983 | ||||||
cm-1 | 532.1 | 399.2 | 132.9 | ||||||||
eV | -14555.129 | 0.066 | -14555.063 | -14566.031 | 0.049 | -14565.981 | 10.901 | 0.016 | 10.918 | 0.000 | 14566.031 |