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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 | -112.7473494 | -113.2602756 | 0.5129262 | 0.0000000 | 113.2602756 | ||||||
cm-1 | 1103.3 | 1061.3 | 42.0 | ||||||||
eV | -3068.011 | 0.137 | -3067.875 | -3081.969 | 0.132 | -3081.837 | 13.957 | 0.005 | 13.963 | 0.000 | 3081.969 |