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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 | -94.0046544 | -94.3616863 | 0.3570318 | 0.0000000 | 94.3616863 | ||||||
cm-1 | 7903.9 | 8460.3 | -556.3 | ||||||||
eV | -2557.997 | 0.980 | -2557.017 | -2567.712 | 1.049 | -2566.663 | 9.715 | -0.069 | 9.646 | 0.000 | 2567.712 |