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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 | -7.7699270 | -8.0526655 | 0.2827385 | 0.0000000 | 8.0526655 | ||||||
cm-1 | 217.5 | 673.2 | -455.7 | ||||||||
eV | -211.430 | 0.027 | -211.403 | -219.124 | 0.083 | -219.041 | 7.694 | -0.057 | 7.637 | 0.000 | 219.124 |