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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 | -633.0718985 | -633.2832280 | 0.2113294 | 0.0000000 | 633.2832280 | ||||||
cm-1 | 327.8 | 339.5 | -11.7 | ||||||||
eV | -17226.762 | 0.041 | -17226.722 | -17232.513 | 0.042 | -17232.471 | 5.751 | -0.001 | 5.749 | 0.000 | 17232.513 |