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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 | -476.6111011 | -476.9161852 | 0.3050841 | 0.0000000 | 476.9161852 | ||||||
| cm-1 | 15988.9 | 16159.7 | -170.8 | ||||||||
| eV | -12969.248 | 1.982 | -12967.265 | -12977.549 | 2.004 | -12975.546 | 8.302 | -0.021 | 8.281 | 0.000 | 12977.549 |