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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 | -93.3600333 | -93.6963589 | 0.3363257 | 0.0000000 | 93.6963589 | ||||||
cm-1 | 7956.9 | 8378.5 | -421.5 | ||||||||
eV | -2540.456 | 0.987 | -2539.469 | -2549.608 | 1.039 | -2548.569 | 9.152 | -0.052 | 9.100 | 0.000 | 2549.608 |