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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 | -129.4912298 | -129.8394140 | 0.3481843 | 0.0000000 | 129.8394140 | ||||||
cm-1 | 2986.9 | 3170.4 | -183.5 | ||||||||
eV | -3523.636 | 0.370 | -3523.265 | -3533.110 | 0.393 | -3532.717 | 9.475 | -0.023 | 9.452 | 0.000 | 3533.110 |