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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 | -174.1816579 | -174.6463704 | 0.4647125 | 0.0000000 | 174.6463704 | ||||||
cm-1 | 816.7 | 657.6 | 159.1 | ||||||||
eV | -4739.724 | 0.101 | -4739.623 | -4752.369 | 0.082 | -4752.288 | 12.645 | 0.020 | 12.665 | 0.000 | 4752.369 |