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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 | -297.1872248 | -297.4643770 | 0.2771522 | 0.0000000 | 297.4643770 | ||||||
cm-1 | 424.6 | 382.3 | 42.3 | ||||||||
eV | -8086.876 | 0.053 | -8086.823 | -8094.417 | 0.047 | -8094.370 | 7.542 | 0.005 | 7.547 | 0.000 | 8094.417 |