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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 | -170.4104175 | -170.7816288 | 0.3712113 | 0.0000000 | 170.7816288 | ||||||
cm-1 | 10355.2 | 10754.3 | -399.1 | ||||||||
eV | -4637.103 | 1.284 | -4635.819 | -4647.204 | 1.333 | -4645.871 | 10.101 | -0.049 | 10.052 | 0.000 | 4647.204 |