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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 | -112.7571888 | -113.2685018 | 0.5113130 | 0.0000000 | 113.2685018 | ||||||
cm-1 | 1122.5 | 1085.7 | 36.8 | ||||||||
eV | -3068.279 | 0.139 | -3068.140 | -3082.193 | 0.135 | -3082.058 | 13.914 | 0.005 | 13.918 | 0.000 | 3082.193 |