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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 | -129.2002193 | -129.5633235 | 0.3631042 | 0.0000000 | 129.5633235 | ||||||
cm-1 | 2640.5 | 2797.5 | -157.0 | ||||||||
eV | -3515.717 | 0.327 | -3515.389 | -3525.597 | 0.347 | -3525.250 | 9.881 | -0.019 | 9.861 | 0.000 | 3525.597 |