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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 | -312.5838253 | -313.0535105 | 0.4696852 | 0.0000000 | 313.0535105 | ||||||
cm-1 | 2937.8 | 2995.6 | -57.8 | ||||||||
eV | -8505.838 | 0.364 | -8505.474 | -8518.619 | 0.371 | -8518.248 | 12.781 | -0.007 | 12.774 | 0.000 | 8518.619 |