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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 | -2548.9249459 | -2549.3500072 | 0.4250614 | 0.0000000 | 2549.3500072 | ||||||
cm-1 | 1112.8 | 987.7 | 125.1 | ||||||||
eV | -69359.775 | 0.138 | -69359.637 | -69371.342 | 0.122 | -69371.219 | 11.567 | 0.016 | 11.582 | 0.000 | 69371.342 |