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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 | -163.4728978 | -163.8710773 | 0.3981794 | 0.0000000 | 163.8710773 | ||||||
cm-1 | 1344.3 | 1987.8 | -643.5 | ||||||||
eV | -4448.324 | 0.167 | -4448.157 | -4459.159 | 0.246 | -4458.912 | 10.835 | -0.080 | 10.755 | 0.000 | 4459.159 |