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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 | -130.0692878 | -130.4358506 | 0.3665629 | 0.0000000 | 130.4358506 | ||||||
cm-1 | 2944.2 | 2890.8 | 53.4 | ||||||||
eV | -3539.365 | 0.365 | -3539.000 | -3549.340 | 0.358 | -3548.982 | 9.975 | 0.007 | 9.981 | 0.000 | 3549.340 |