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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 | -129.4998449 | -129.8394140 | 0.3395691 | 0.0000000 | 129.8394140 | ||||||
cm-1 | 2864.5 | 3170.7 | -306.2 | ||||||||
eV | -3523.870 | 0.355 | -3523.515 | -3533.110 | 0.393 | -3532.717 | 9.240 | -0.038 | 9.202 | 0.000 | 3533.110 |