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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 | -237.6885209 | -238.0179327 | 0.3294118 | 0.0000000 | 238.0179327 | ||||||
cm-1 | 4276.0 | 3915.7 | 360.3 | ||||||||
eV | -6467.834 | 0.530 | -6467.303 | -6476.797 | 0.485 | -6476.312 | 8.964 | 0.045 | 9.008 | 0.000 | 6476.797 |