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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 | -416.5564080 | -416.9285942 | 0.3721862 | 0.0000000 | 416.9285942 | ||||||
| cm-1 | 1808.2 | 2101.1 | -293.0 | ||||||||
| eV | -11335.076 | 0.224 | -11334.852 | -11345.204 | 0.261 | -11344.944 | 10.128 | -0.036 | 10.091 | 0.000 | 11345.204 |