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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 | -163.5111046 | -163.9309303 | 0.4198257 | 0.0000000 | 163.9309303 | ||||||
cm-1 | 1695.2 | 2094.7 | -399.5 | ||||||||
eV | -4449.363 | 0.210 | -4449.153 | -4460.787 | 0.260 | -4460.528 | 11.424 | -0.050 | 11.375 | 0.000 | 4460.787 |