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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 | -15.4447975 | -15.8592279 | 0.4144303 | 0.0000000 | 15.8592279 | ||||||
cm-1 | 1816.8 | 2778.1 | -961.3 | ||||||||
eV | -420.274 | 0.225 | -420.049 | -431.552 | 0.344 | -431.207 | 11.277 | -0.119 | 11.158 | 0.000 | 431.552 |