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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 | -324.0848650 | -324.2643190 | 0.1794540 | 0.0000000 | 324.2643190 | ||||||
cm-1 | 54.8 | 79.7 | -24.9 | ||||||||
eV | -8818.798 | 0.007 | -8818.791 | -8823.681 | 0.010 | -8823.671 | 4.883 | -0.003 | 4.880 | 0.000 | 8823.681 |