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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 | -93.3809428 | -93.7128248 | 0.3318820 | 0.0000000 | 93.7128248 | ||||||
cm-1 | 7877.7 | 8332.6 | -454.9 | ||||||||
eV | -2541.025 | 0.977 | -2540.048 | -2550.056 | 1.033 | -2549.023 | 9.031 | -0.056 | 8.975 | 0.000 | 2550.056 |