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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 | -169.9379953 | -170.3272574 | 0.3892620 | 0.0000000 | 170.3272574 | ||||||
cm-1 | 10562.2 | 10679.5 | -117.3 | ||||||||
eV | -4624.248 | 1.310 | -4622.938 | -4634.840 | 1.324 | -4633.516 | 10.592 | -0.015 | 10.578 | 0.000 | 4634.840 |