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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 | -170.3954488 | -170.7785606 | 0.3831118 | 0.0000000 | 170.7785606 | ||||||
cm-1 | 10337.3 | 10717.9 | -380.6 | ||||||||
eV | -4636.696 | 1.282 | -4635.414 | -4647.121 | 1.329 | -4645.792 | 10.425 | -0.047 | 10.378 | 0.000 | 4647.121 |