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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 | -555.6855743 | -556.1057865 | 0.4202122 | -555.6564085 | 0.4493780 | ||||||
cm-1 | 46.6 | 390.7 | -344.1 | ||||||||
eV | -15120.973 | 0.006 | -15120.968 | -15132.408 | 0.048 | -15132.360 | 11.435 | -0.043 | 11.392 | -15120.180 | 12.228 |