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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 | -170.4036514 | -170.7905412 | 0.3868898 | 0.0000000 | 170.7905412 | ||||||
cm-1 | 10317.6 | 10698.6 | -380.9 | ||||||||
eV | -4636.919 | 1.279 | -4635.640 | -4647.447 | 1.326 | -4646.121 | 10.528 | -0.047 | 10.481 | 0.000 | 4647.447 |