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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 | -299.2119138 | -299.4946640 | 0.2827502 | 0.0000000 | 299.4946640 | ||||||
cm-1 | 384.2 | 341.9 | 42.3 | ||||||||
eV | -8141.970 | 0.048 | -8141.923 | -8149.664 | 0.042 | -8149.622 | 7.694 | 0.005 | 7.699 | 0.000 | 8149.664 |