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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 | -313.3306120 | -313.5532270 | 0.2226150 | 0.0000000 | 313.5532270 | ||||||
cm-1 | 496.1 | 499.1 | -3.0 | ||||||||
eV | -8526.160 | 0.062 | -8526.098 | -8532.217 | 0.062 | -8532.155 | 6.058 | -0.000 | 6.057 | 0.000 | 8532.217 |