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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 | -858.0860008 | -858.4305354 | 0.3445345 | 0.0000000 | 858.4305354 | ||||||
cm-1 | 319.2 | 264.8 | 54.4 | ||||||||
eV | -23349.708 | 0.040 | -23349.668 | -23359.083 | 0.033 | -23359.050 | 9.375 | 0.007 | 9.382 | 0.000 | 23359.083 |