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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 | -299.4656789 | -299.7508090 | 0.2851302 | 0.0000000 | 299.7508090 | ||||||
cm-1 | 397.6 | 355.5 | 42.1 | ||||||||
eV | -8148.876 | 0.049 | -8148.826 | -8156.634 | 0.044 | -8156.590 | 7.759 | 0.005 | 7.764 | 0.000 | 8156.634 |