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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 | -99.5192962 | -99.9955800 | 0.4762837 | 0.0000000 | 99.9955800 | ||||||
cm-1 | 856.2 | 899.4 | -43.3 | ||||||||
eV | -2708.058 | 0.106 | -2707.952 | -2721.018 | 0.112 | -2720.907 | 12.960 | -0.005 | 12.955 | 0.000 | 2721.018 |