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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 | -2052.0868312 | -2052.2462991 | 0.1594679 | 0.0000000 | 2052.2462991 | ||||||
| cm-1 | 988.0 | 949.7 | 38.3 | ||||||||
| eV | -55840.122 | 0.122 | -55840.000 | -55844.462 | 0.118 | -55844.344 | 4.339 | 0.005 | 4.344 | 0.000 | 55844.462 |