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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 | -243.3159517 | -243.6871076 | 0.3711560 | 0.0000000 | 243.6871076 | ||||||
cm-1 | 2817.3 | 3888.9 | -1071.6 | ||||||||
eV | -6620.964 | 0.349 | -6620.614 | -6631.063 | 0.482 | -6630.581 | 10.100 | -0.133 | 9.967 | 0.000 | 6631.063 |