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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 | -1922.6832621 | -1923.0155982 | 0.3323361 | 0.0000000 | 1923.0155982 | ||||||
| cm-1 | 633.7 | 768.6 | -134.8 | ||||||||
| eV | -52318.872 | 0.079 | -52318.794 | -52327.916 | 0.095 | -52327.820 | 9.043 | -0.017 | 9.027 | 0.000 | 52327.916 |