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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 | -94.2300550 | -94.5887430 | 0.3586880 | 0.0000000 | 94.5887430 | ||||||
cm-1 | 7694.7 | 8436.2 | -741.5 | ||||||||
eV | -2564.130 | 0.954 | -2563.176 | -2573.891 | 1.046 | -2572.845 | 9.760 | -0.092 | 9.668 | 0.000 | 2573.891 |