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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 | -2969.5668967 | -2969.8936407 | 0.3267440 | 0.0000000 | 2969.8936407 | ||||||
| cm-1 | 254.7 | 228.0 | 26.7 | ||||||||
| eV | -80806.025 | 0.032 | -80805.993 | -80814.916 | 0.028 | -80814.888 | 8.891 | 0.003 | 8.894 | 0.000 | 80814.916 |