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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 | -136.8477270 | -137.1709991 | 0.3232721 | -136.8260250 | 0.3449741 | ||||||
cm-1 | 882.2 | 633.7 | 248.5 | ||||||||
eV | -3723.816 | 0.109 | -3723.707 | -3732.613 | 0.079 | -3732.534 | 8.797 | 0.031 | 8.827 | -3723.225 | 9.387 |