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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 | -98.9573960 | -99.4315583 | 0.4741623 | 0.0000000 | 99.4315583 | ||||||
cm-1 | 879.2 | 884.0 | -4.9 | ||||||||
eV | -2692.768 | 0.109 | -2692.659 | -2705.670 | 0.110 | -2705.561 | 12.903 | -0.001 | 12.902 | 0.000 | 2705.670 |