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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 | -170.0141411 | -170.4019777 | 0.3878366 | 0.0000000 | 170.4019777 | ||||||
cm-1 | 10284.2 | 10619.3 | -335.1 | ||||||||
eV | -4626.320 | 1.275 | -4625.045 | -4636.874 | 1.317 | -4635.557 | 10.554 | -0.042 | 10.512 | 0.000 | 4636.874 |