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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 | -491.4136883 | -491.8018906 | 0.3882023 | 0.0000000 | 491.8018906 | ||||||
cm-1 | 1581.3 | 1336.7 | 244.6 | ||||||||
eV | -13372.047 | 0.196 | -13371.850 | -13382.610 | 0.166 | -13382.444 | 10.564 | 0.030 | 10.594 | 0.000 | 13382.610 |