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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 | -242.8473595 | -243.1009802 | 0.2536206 | 0.0000000 | 243.1009802 | ||||||
cm-1 | 2498.3 | 2142.8 | 355.5 | ||||||||
eV | -6608.213 | 0.310 | -6607.903 | -6615.114 | 0.266 | -6614.848 | 6.901 | 0.044 | 6.945 | 0.000 | 6615.114 |