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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 | -129.9751404 | -130.3384779 | 0.3633376 | 0.0000000 | 130.3384779 | ||||||
cm-1 | 2850.2 | 2832.0 | 18.2 | ||||||||
eV | -3536.803 | 0.353 | -3536.450 | -3546.690 | 0.351 | -3546.339 | 9.887 | 0.002 | 9.889 | 0.000 | 3546.690 |