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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 | -243.2866989 | -243.6376430 | 0.3509441 | 0.0000000 | 243.6376430 | ||||||
cm-1 | 2923.0 | 3873.3 | -950.3 | ||||||||
eV | -6620.168 | 0.362 | -6619.805 | -6629.717 | 0.480 | -6629.237 | 9.550 | -0.118 | 9.432 | 0.000 | 6629.717 |