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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 | -112.5411476 | -113.0596740 | 0.5185264 | 0.0000000 | 113.0596740 | ||||||
| cm-1 | 1381.0 | 1005.9 | 375.1 | ||||||||
| eV | -3062.400 | 0.171 | -3062.229 | -3076.510 | 0.125 | -3076.385 | 14.110 | 0.047 | 14.156 | 0.000 | 3076.510 |