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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 | -78.6670086 | -78.9597922 | 0.2927836 | 0.0000000 | 78.9597922 | ||||||
cm-1 | 12923.4 | 12618.2 | 305.2 | ||||||||
eV | -2140.638 | 1.602 | -2139.036 | -2148.605 | 1.564 | -2147.041 | 7.967 | 0.038 | 8.005 | 0.000 | 2148.605 |