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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 | -75.2937507 | -75.6872137 | 0.3934631 | 0.0000000 | 75.6872137 | ||||||
cm-1 | 671.1 | 905.0 | -233.9 | ||||||||
eV | -2048.847 | 0.083 | -2048.764 | -2059.554 | 0.112 | -2059.442 | 10.707 | -0.029 | 10.678 | 0.000 | 2059.554 |