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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 | -130.0940866 | -130.4602953 | 0.3662087 | 0.0000000 | 130.4602953 | ||||||
cm-1 | 2945.9 | 2998.7 | -52.8 | ||||||||
eV | -3540.040 | 0.365 | -3539.675 | -3550.005 | 0.372 | -3549.633 | 9.965 | -0.007 | 9.958 | 0.000 | 3550.005 |