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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 | -28.2233844 | -28.6005918 | 0.3772074 | 0.0000000 | 28.6005918 | ||||||
cm-1 | 10368.6 | 10694.3 | -325.7 | ||||||||
eV | -767.997 | 1.286 | -766.712 | -778.262 | 1.326 | -776.936 | 10.264 | -0.040 | 10.224 | 0.000 | 778.262 |