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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 | -323.5576549 | -323.7207060 | 0.1630510 | 0.0000000 | 323.7207060 | ||||||
cm-1 | 14.7 | 73.9 | -59.2 | ||||||||
eV | -8804.452 | 0.002 | -8804.450 | -8808.888 | 0.009 | -8808.879 | 4.437 | -0.007 | 4.430 | 0.000 | 8808.888 |