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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 | -323.1024634 | -323.3087369 | 0.2062735 | 0.0000000 | 323.3087369 | ||||||
cm-1 | 55.4 | 81.2 | -25.8 | ||||||||
eV | -8792.065 | 0.007 | -8792.058 | -8797.678 | 0.010 | -8797.668 | 5.613 | -0.003 | 5.610 | 0.000 | 8797.678 |