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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 | -486.2568454 | -486.6402014 | 0.3833560 | 0.0000000 | 486.6402014 | ||||||
cm-1 | 1207.2 | 1110.4 | 96.9 | ||||||||
eV | -13231.722 | 0.150 | -13231.572 | -13242.153 | 0.138 | -13242.016 | 10.432 | 0.012 | 10.444 | 0.000 | 13242.153 |