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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 | -243.2909748 | -243.6472056 | 0.3562308 | 0.0000000 | 243.6472056 | ||||||
cm-1 | 2628.1 | 3687.3 | -1059.2 | ||||||||
eV | -6620.284 | 0.326 | -6619.958 | -6629.978 | 0.457 | -6629.520 | 9.694 | -0.131 | 9.562 | 0.000 | 6629.978 |