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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 | -129.9859808 | -130.3460523 | 0.3600715 | 0.0000000 | 130.3460523 | ||||||
cm-1 | 2845.3 | 2840.4 | 5.0 | ||||||||
eV | -3537.098 | 0.353 | -3536.746 | -3546.896 | 0.352 | -3546.544 | 9.798 | 0.001 | 9.799 | 0.000 | 3546.896 |