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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 | -340.4683589 | -340.8339639 | 0.3656050 | 0.0000000 | 340.8339639 | ||||||
cm-1 | 2875.9 | 2816.6 | 59.4 | ||||||||
eV | -9264.615 | 0.357 | -9264.259 | -9274.564 | 0.349 | -9274.215 | 9.949 | 0.007 | 9.956 | 0.000 | 9274.564 |