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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 | -497.6065847 | -497.9412739 | 0.3346892 | 0.0000000 | 497.9412739 | ||||||
cm-1 | 577.4 | 419.0 | 158.4 | ||||||||
eV | -13540.564 | 0.072 | -13540.492 | -13549.671 | 0.052 | -13549.619 | 9.107 | 0.020 | 9.127 | 0.000 | 13549.671 |