| Reproducibility for Cyclohexanone-Benzaldehyde-Proline (R=Ph) Houk List method | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Transition State | B3LYP/6-31G*, Gas phase Geometries | B3LYP/6-31G* solvent=DMSO/gas geometries | ||||||||||
| Stereo | Conf. | ΔE | Pop. (orig) | ΔΔG | Pop. (orig) | ΔΔH | Pop. (orig) | 3D | DOI | ΔE | Pop. (orig) | DOI |
| (S, R) [anti-2] | 1 | 0.00 | 98.45% (54.15%) | 0.00 | 99.51% (94.89%) | 0.00 | 98.75% (64.98%) | log | 10042/25001 | 0.00 | 99.40% (89.49%) | 10042/25809 |
| 2 | 0.07 | 0.06 | 0.17 | log | 10042/25004 | 0.59 | 10042/25091 | |||||
| 3 | 2.36 | 1.60 | 2.29[2.29] | log | 10042/25002 | 1.87 | 10042/25090 | |||||
| 4 | 1.74 | 1.22 | 1.62 | log | 10042/25005 | 1.87 | 10042/25092 | |||||
| (S, S) [syn-2] | 1 | 2.48 | 1.52% (44.34%) | 3.44 | 0.45% (4.26%) | 2.68[2.68] | 1.22% (33.59%) | log | 10042/25012 | 3.24 | 0.54% (8.79%) | 10042/25162 |
| 2 | 2.60 | 3.07 | 2.72 | log | 10042/25015 | 3.48 | 10042/25163 | |||||
| 3 | 4.34 | 4.98 | 4.66 | log | 10042/25013 | 4.72 | 10042/25811 | |||||
| 4 | 3.70 | 4.29 | 3.92 | log | 10042/25016 | 4.48 | 10042/25164 | |||||
| (R, R) [ent-syn-2] | 1 | 8.10 | 0.01% (0.28%) | 8.20 | 0.00% (0.09%) | 8.73 | 0.00% (0.15%) | log | 10042/25009 | 7.02 | 0.03% (0.81%) | 10042/25810 |
| 2 | 5.48 | 5.73 | 5.88[5.89] | log | 10042/25011 | 4.65 | 10042/25099 | |||||
| 3 | 9.24 | 9.89 | 10.53 | log | 10042/25008 | 7.67 | 10042/25097 | |||||
| 4 | 7.11 | 7.39 | 7.91 | log | 10042/25010 | 5.81 | 10042/25098 | |||||
| (R, S) [ent-anti-2] | 1 | 7.53 | 0.02% (1.23%) | 6.70 | 0.03% (0.76%) | 7.50 | 0.02% (1.27%) | log | 10042/25014 | 7.22 | 0.03% (0.90%) | 10042/25094 |
| 2 | 4.60 | 4.46 | 4.62[4.62] | log | 10042/25007 | 4.59 | 10042/25096 | |||||
| 3 | 8.59 | 8.10 | 8.69 | log | 10042/25003 | 8.26 | 10042/25093 | |||||
| 4 | 6.17 | 5.54 | 6.09 | log | 10042/25006 | 5.77 | 10042/25095 | |||||
The above table is an example of the new style of research-data-management based on digital repository standards.