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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 | -94.0989109 | -94.4712353 | 0.3723245 | 0.0000000 | 94.4712353 | ||||||
cm-1 | 7691.5 | 8239.6 | -548.2 | ||||||||
eV | -2560.562 | 0.954 | -2559.608 | -2570.693 | 1.022 | -2569.671 | 10.131 | -0.068 | 10.064 | 0.000 | 2570.693 |