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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 | -5140.2012611 | -5140.5848551 | 0.3835940 | 0.0000000 | 5140.5848551 | ||||||
cm-1 | 180.6 | 162.9 | 17.7 | ||||||||
eV | -139871.990 | 0.022 | -139871.967 | -139882.428 | 0.020 | -139882.408 | 10.438 | 0.002 | 10.440 | 0.000 | 139882.428 |