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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 | -793.1833965 | -793.5319888 | 0.3485923 | 0.0000000 | 793.5319888 | ||||||
| cm-1 | 3598.6 | 3534.6 | 64.0 | ||||||||
| eV | -21583.618 | 0.446 | -21583.172 | -21593.104 | 0.438 | -21592.665 | 9.486 | 0.008 | 9.494 | 0.000 | 21593.104 |