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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 | -243.2840253 | -243.6325542 | 0.3485289 | 0.0000000 | 243.6325542 | ||||||
cm-1 | 2843.7 | 3814.0 | -970.3 | ||||||||
eV | -6620.095 | 0.353 | -6619.742 | -6629.579 | 0.473 | -6629.106 | 9.484 | -0.120 | 9.364 | 0.000 | 6629.579 |