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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 | -131.2529459 | -131.5748212 | 0.3218753 | 0.0000000 | 131.5748212 | ||||||
cm-1 | 9782.0 | 8471.5 | 1310.5 | ||||||||
eV | -3571.574 | 1.213 | -3570.361 | -3580.333 | 1.050 | -3579.283 | 8.759 | 0.162 | 8.921 | 0.000 | 3580.333 |