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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 | -896.3354668 | -896.6951305 | 0.3596636 | 0.0000000 | 896.6951305 | ||||||
cm-1 | 3717.7 | 3201.5 | 516.2 | ||||||||
eV | -24390.528 | 0.461 | -24390.068 | -24400.315 | 0.397 | -24399.918 | 9.787 | 0.064 | 9.851 | 0.000 | 24400.315 |