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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 | -187.6667061 | -187.9622114 | 0.2955053 | 0.0000000 | 187.9622114 | ||||||
| cm-1 | 4291.5 | 4200.1 | 91.3 | ||||||||
| eV | -5106.671 | 0.532 | -5106.139 | -5114.712 | 0.521 | -5114.191 | 8.041 | 0.011 | 8.052 | 0.000 | 5114.712 |