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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 | -760.7526209 | -760.9760218 | 0.2234009 | 0.0000000 | 760.9760218 | ||||||
| cm-1 | 815.6 | 790.2 | 25.3 | ||||||||
| eV | -20701.132 | 0.101 | -20701.030 | -20707.211 | 0.098 | -20707.113 | 6.079 | 0.003 | 6.082 | 0.000 | 20707.211 |