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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 | -243.3248970 | -243.6991722 | 0.3742752 | 0.0000000 | 243.6991722 | ||||||
cm-1 | 2918.7 | 3944.7 | -1026.0 | ||||||||
eV | -6621.207 | 0.362 | -6620.845 | -6631.392 | 0.489 | -6630.903 | 10.185 | -0.127 | 10.057 | 0.000 | 6631.392 |