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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 | -75.4913292 | -75.8840266 | 0.3926974 | 0.0000000 | 75.8840266 | ||||||
cm-1 | 642.1 | 904.2 | -262.1 | ||||||||
eV | -2054.224 | 0.080 | -2054.144 | -2064.909 | 0.112 | -2064.797 | 10.686 | -0.032 | 10.653 | 0.000 | 2064.909 |