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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 | -163.4666103 | -163.8613757 | 0.3947654 | 0.0000000 | 163.8613757 | ||||||
cm-1 | 1348.5 | 1994.3 | -645.8 | ||||||||
eV | -4448.153 | 0.167 | -4447.985 | -4458.895 | 0.247 | -4458.648 | 10.742 | -0.080 | 10.662 | 0.000 | 4458.895 |