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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 | -2719.6037162 | -2719.9448970 | 0.3411808 | 0.0000000 | 2719.9448970 | ||||||
| cm-1 | 89.2 | 161.6 | -72.3 | ||||||||
| eV | -74004.181 | 0.011 | -74004.170 | -74013.465 | 0.020 | -74013.445 | 9.284 | -0.009 | 9.275 | 0.000 | 74013.465 |