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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 | -299.4705459 | -299.7596889 | 0.2891430 | 0.0000000 | 299.7596889 | ||||||
cm-1 | 400.9 | 355.6 | 45.3 | ||||||||
eV | -8149.008 | 0.050 | -8148.958 | -8156.876 | 0.044 | -8156.832 | 7.868 | 0.006 | 7.874 | 0.000 | 8156.876 |