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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 | -399.0278824 | -399.2587733 | 0.2308908 | 0.0000000 | 399.2587733 | ||||||
cm-1 | 101.9 | 7.7 | 94.2 | ||||||||
eV | -10858.101 | 0.013 | -10858.088 | -10864.384 | 0.001 | -10864.383 | 6.283 | 0.012 | 6.295 | 0.000 | 10864.384 |