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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 | -129.9755894 | -130.3484013 | 0.3728119 | 0.0000000 | 130.3484013 | ||||||
cm-1 | 2913.2 | 2985.7 | -72.6 | ||||||||
eV | -3536.816 | 0.361 | -3536.454 | -3546.960 | 0.370 | -3546.590 | 10.145 | -0.009 | 10.136 | 0.000 | 3546.960 |