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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 | -2861.2573116 | -2861.5181725 | 0.2608609 | 0.0000000 | 2861.5181725 | ||||||
cm-1 | 253.5 | 198.0 | 55.5 | ||||||||
eV | -77858.771 | 0.031 | -77858.740 | -77865.869 | 0.025 | -77865.845 | 7.098 | 0.007 | 7.105 | 0.000 | 77865.869 |