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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 | -324.1742921 | -324.3554486 | 0.1811565 | 0.0000000 | 324.3554486 | ||||||
cm-1 | 53.7 | 75.5 | -21.8 | ||||||||
eV | -8821.231 | 0.007 | -8821.224 | -8826.161 | 0.009 | -8826.151 | 4.930 | -0.003 | 4.927 | 0.000 | 8826.161 |