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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 | -2172.4259076 | -2172.6862822 | 0.2603746 | 0.0000000 | 2172.6862822 | ||||||
| cm-1 | 388.8 | 334.7 | 54.1 | ||||||||
| eV | -59114.715 | 0.048 | -59114.667 | -59121.800 | 0.042 | -59121.759 | 7.085 | 0.007 | 7.092 | 0.000 | 59121.800 |