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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 | -170.5094226 | -170.8994876 | 0.3900650 | -170.5035839 | 0.3959037 | ||||||
cm-1 | 10364.5 | 10760.2 | -395.7 | ||||||||
eV | -4639.797 | 1.285 | -4638.512 | -4650.412 | 1.334 | -4649.077 | 10.614 | -0.049 | 10.565 | -4639.638 | 10.773 |