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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 | -832.5907015 | -832.9743926 | 0.3836911 | 0.0000000 | 832.9743926 | ||||||
cm-1 | 182.5 | 163.6 | 18.9 | ||||||||
eV | -22655.945 | 0.023 | -22655.923 | -22666.386 | 0.020 | -22666.366 | 10.441 | 0.002 | 10.443 | 0.000 | 22666.386 |