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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 | -499.6850752 | -500.0986536 | 0.4135784 | 0.0000000 | 500.0986536 | ||||||
| cm-1 | 6995.5 | 7899.7 | -904.2 | ||||||||
| eV | -13597.122 | 0.867 | -13596.255 | -13608.376 | 0.979 | -13607.397 | 11.254 | -0.112 | 11.142 | 0.000 | 13608.376 |