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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 | -786.3620720 | -786.5871180 | 0.2250459 | 0.0000000 | 786.5871180 | ||||||
| cm-1 | 3934.3 | 3868.0 | 66.3 | ||||||||
| eV | -21398.000 | 0.488 | -21397.512 | -21404.124 | 0.480 | -21403.644 | 6.124 | 0.008 | 6.132 | 0.000 | 21404.124 |