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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 | -2861.3854214 | -2861.6425738 | 0.2571524 | 0.0000000 | 2861.6425738 | ||||||
| cm-1 | 253.5 | 199.5 | 54.0 | ||||||||
| eV | -77862.257 | 0.031 | -77862.226 | -77869.255 | 0.025 | -77869.230 | 6.997 | 0.007 | 7.004 | 0.000 | 77869.255 |