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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 | -7.7657489 | -8.0466631 | 0.2809142 | 0.0000000 | 8.0466631 | ||||||
cm-1 | 195.7 | 663.9 | -468.2 | ||||||||
eV | -211.317 | 0.024 | -211.293 | -218.961 | 0.082 | -218.879 | 7.644 | -0.058 | 7.586 | 0.000 | 218.961 |