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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -4780.3754838 | -4780.7216984 | 0.3462146 | 0.0000000 | 4780.7216984 | ||||||
| cm-1 | 175.4 | 164.2 | 11.2 | ||||||||
| eV | -130080.632 | 0.022 | -130080.611 | -130090.053 | 0.020 | -130090.033 | 9.421 | 0.001 | 9.422 | 0.000 | 130090.053 |