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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 | -416.2135864 | -416.5225472 | 0.3089608 | 0.0000000 | 416.5225472 | ||||||
cm-1 | 726.0 | 619.2 | 106.8 | ||||||||
eV | -11325.748 | 0.090 | -11325.658 | -11334.155 | 0.077 | -11334.078 | 8.407 | 0.013 | 8.420 | 0.000 | 11334.155 |