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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 | -548.1476969 | -548.5838731 | 0.4361762 | 0.0000000 | 548.5838731 | ||||||
| cm-1 | 1271.7 | 1385.9 | -114.2 | ||||||||
| eV | -14915.857 | 0.158 | -14915.700 | -14927.726 | 0.172 | -14927.555 | 11.869 | -0.014 | 11.855 | 0.000 | 14927.726 |