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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 | -341.3328894 | -341.6825171 | 0.3496277 | 0.0000000 | 341.6825171 | ||||||
cm-1 | 607.0 | 675.9 | -68.9 | ||||||||
eV | -9288.140 | 0.075 | -9288.065 | -9297.654 | 0.084 | -9297.570 | 9.514 | -0.009 | 9.505 | 0.000 | 9297.654 |