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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 | -748.3606695 | -748.6190543 | 0.2583848 | 0.0000000 | 748.6190543 | ||||||
cm-1 | 328.9 | 250.9 | 78.0 | ||||||||
eV | -20363.929 | 0.041 | -20363.889 | -20370.960 | 0.031 | -20370.929 | 7.031 | 0.010 | 7.041 | 0.000 | 20370.960 |