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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 | -2539.2832741 | -2539.6944942 | 0.4112201 | 0.0000000 | 2539.6944942 | ||||||
| cm-1 | 1103.5 | 1142.7 | -39.3 | ||||||||
| eV | -69097.412 | 0.137 | -69097.275 | -69108.602 | 0.142 | -69108.460 | 11.190 | -0.005 | 11.185 | 0.000 | 69108.602 |