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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 | -170.1635336 | -170.5592514 | 0.3957178 | 0.0000000 | 170.5592514 | ||||||
cm-1 | 10366.3 | 10725.5 | -359.2 | ||||||||
eV | -4630.385 | 1.285 | -4629.100 | -4641.153 | 1.330 | -4639.823 | 10.768 | -0.045 | 10.723 | 0.000 | 4641.153 |