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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 | -118.2563793 | -117.9569001 | -0.2994792 | 0.0000000 | 117.9569001 | ||||||
cm-1 | 18636.4 | 16846.9 | 1789.5 | ||||||||
eV | -3217.920 | 2.311 | -3215.609 | -3209.770 | 2.089 | -3207.682 | -8.149 | 0.222 | -7.927 | 0.000 | 3209.770 |