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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 | -130.0309789 | -130.3970891 | 0.3661102 | 0.0000000 | 130.3970891 | ||||||
cm-1 | 2858.1 | 2881.9 | -23.7 | ||||||||
eV | -3538.323 | 0.354 | -3537.969 | -3548.285 | 0.357 | -3547.928 | 9.962 | -0.003 | 9.959 | 0.000 | 3548.285 |