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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 | -484.6552451 | -485.0178856 | 0.3626405 | 0.0000000 | 485.0178856 | ||||||
| cm-1 | 533.9 | 389.3 | 144.7 | ||||||||
| eV | -13188.140 | 0.066 | -13188.074 | -13198.008 | 0.048 | -13197.960 | 9.868 | 0.018 | 9.886 | 0.000 | 13198.008 |