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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 | -323.5549081 | -323.7246966 | 0.1697885 | 0.0000000 | 323.7246966 | ||||||
cm-1 | 53.6 | 67.0 | -13.3 | ||||||||
eV | -8804.377 | 0.007 | -8804.370 | -8808.997 | 0.008 | -8808.989 | 4.620 | -0.002 | 4.619 | 0.000 | 8808.997 |