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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 | -890.3715900 | -890.7100875 | 0.3384975 | 0.0000000 | 890.7100875 | ||||||
cm-1 | 3943.6 | 3595.8 | 347.8 | ||||||||
eV | -24228.243 | 0.489 | -24227.754 | -24237.454 | 0.446 | -24237.008 | 9.211 | 0.043 | 9.254 | 0.000 | 24237.454 |