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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 | -99.7459277 | -100.3085151 | 0.5625874 | 0.0000000 | 100.3085151 | ||||||
cm-1 | 1346.7 | 1886.5 | -539.7 | ||||||||
eV | -2714.225 | 0.167 | -2714.058 | -2729.534 | 0.234 | -2729.300 | 15.309 | -0.067 | 15.242 | 0.000 | 2729.534 |