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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 | -82.3602355 | -82.6749465 | 0.3147109 | 0.0000000 | 82.6749465 | ||||||
cm-1 | 147.9 | 372.7 | -224.8 | ||||||||
eV | -2241.136 | 0.018 | -2241.118 | -2249.700 | 0.046 | -2249.653 | 8.564 | -0.028 | 8.536 | 0.000 | 2249.700 |