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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -2400.3697204 | -2400.7217185 | 0.3519981 | 0.0000000 | 2400.7217185 | ||||||
cm-1 | 1140.0 | 1188.0 | -48.0 | ||||||||
eV | -65317.382 | 0.141 | -65317.241 | -65326.960 | 0.147 | -65326.813 | 9.578 | -0.006 | 9.572 | 0.000 | 65326.960 |