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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 | -243.2969598 | -243.6480486 | 0.3510888 | 0.0000000 | 243.6480486 | ||||||
cm-1 | 2877.6 | 3844.3 | -966.7 | ||||||||
eV | -6620.447 | 0.357 | -6620.090 | -6630.001 | 0.477 | -6629.524 | 9.554 | -0.120 | 9.434 | 0.000 | 6630.001 |