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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 | -895.2506597 | -895.6170587 | 0.3663990 | 0.0000000 | 895.6170587 | ||||||
cm-1 | 3616.8 | 3160.0 | 456.8 | ||||||||
eV | -24361.009 | 0.448 | -24360.561 | -24370.980 | 0.392 | -24370.588 | 9.970 | 0.057 | 10.027 | 0.000 | 24370.980 |