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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 | -460.3614343 | -460.8298290 | 0.4683947 | 0.0000000 | 460.8298290 | ||||||
cm-1 | 1322.4 | 1492.6 | -170.3 | ||||||||
eV | -12527.072 | 0.164 | -12526.908 | -12539.817 | 0.185 | -12539.632 | 12.746 | -0.021 | 12.725 | 0.000 | 12539.817 |