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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 | -111.3935796 | -111.6561831 | 0.2626035 | 0.0000000 | 111.6561831 | ||||||
cm-1 | 11824.1 | 11783.2 | 40.9 | ||||||||
eV | -3031.173 | 1.466 | -3029.707 | -3038.319 | 1.461 | -3036.858 | 7.146 | 0.005 | 7.151 | 0.000 | 3038.319 |