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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 | -417.2680555 | -417.5460358 | 0.2779803 | 0.0000000 | 417.5460358 | ||||||
| cm-1 | 598.0 | 644.8 | -46.9 | ||||||||
| eV | -11354.441 | 0.074 | -11354.367 | -11362.005 | 0.080 | -11361.926 | 7.564 | -0.006 | 7.558 | 0.000 | 11362.005 |