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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 | -149.7744374 | -150.2233895 | 0.4489521 | 0.0000000 | 150.2233895 | ||||||
| cm-1 | 966.9 | 770.7 | 196.3 | ||||||||
| eV | -4075.570 | 0.120 | -4075.450 | -4087.786 | 0.096 | -4087.691 | 12.217 | 0.024 | 12.241 | 0.000 | 4087.786 |