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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -828.6211852 | -828.9970727 | 0.3758875 | 0.0000000 | 828.9970727 | ||||||
| cm-1 | 1150.4 | 1357.1 | -206.7 | ||||||||
| eV | -22547.929 | 0.143 | -22547.787 | -22558.158 | 0.168 | -22557.989 | 10.228 | -0.026 | 10.203 | 0.000 | 22558.158 |