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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 | -93.9897000 | -94.3575138 | 0.3678138 | 0.0000000 | 94.3575138 | ||||||
cm-1 | 7897.7 | 8417.6 | -519.9 | ||||||||
eV | -2557.590 | 0.979 | -2556.611 | -2567.599 | 1.044 | -2566.555 | 10.009 | -0.064 | 9.944 | 0.000 | 2567.599 |