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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 | -138.7554852 | -139.0826058 | 0.3271206 | 0.0000000 | 139.0826058 | ||||||
cm-1 | 5684.9 | 5202.8 | 482.1 | ||||||||
eV | -3775.729 | 0.705 | -3775.024 | -3784.630 | 0.645 | -3783.985 | 8.901 | 0.060 | 8.961 | 0.000 | 3784.630 |