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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 | -94.2451101 | -94.6034836 | 0.3583735 | 0.0000000 | 94.6034836 | ||||||
cm-1 | 7636.0 | 8431.2 | -795.2 | ||||||||
eV | -2564.540 | 0.947 | -2563.593 | -2574.292 | 1.045 | -2573.246 | 9.752 | -0.099 | 9.653 | 0.000 | 2574.292 |