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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 | -170.4109462 | -170.7983525 | 0.3874063 | 0.0000000 | 170.7983525 | ||||||
cm-1 | 10361.5 | 10745.2 | -383.7 | ||||||||
eV | -4637.118 | 1.285 | -4635.833 | -4647.660 | 1.332 | -4646.327 | 10.542 | -0.048 | 10.494 | 0.000 | 4647.660 |