Browsing by Subject reaction mechanisms
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Oct-2021 | /Nidppf_e2ArCl A-3pyCl_alternative | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1688612; Eh | |||
 | 12-Oct-2021 | /Nidppf_e2ArCl A-4pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1719322; Eh | |||
 | 12-Oct-2021 | /Nidppf_e2ArCl A-PhCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5458.1253782; Eh | |||
 | 12-Oct-2021 | /Nidppf_e2ArCl A1-2pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1692315; Eh | |||
 | 12-Oct-2021 | /Nidppf_e2ArCl A2-2pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1727322; Eh | |||
 | 12-Oct-2021 | /Nidppf_k1_Cl_ClAr Nidppfk1Cl2py | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1454407; Eh | |||
 | 12-Oct-2021 | /Nidppf_k1_Cl_ClAr Nidppfk1Cl3py | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1413251; Eh | |||
 | 12-Oct-2021 | /Nidppf_k1_Cl_ClAr Nidppfk1Cl4py | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1415409; Eh | |||
 | 12-Oct-2021 | /Nidppf_k1_Cl_ClAr Nidppfk1ClPh | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5458.1037213; Eh | |||
 | 12-Oct-2021 | /Nidppf_k1_N_ClAr Nidppf_k1N_2pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.161926; Eh | |||
 | 12-Oct-2021 | /Nidppf_k1_N_ClAr Nidppf_k1N_3pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1561711; Eh | |||
 | 12-Oct-2021 | /Nidppf_k1_N_ClAr Nidppf_k1N_4pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1570621; Eh | |||
 | 12-Oct-2021 | /Nidppf_OATS TS-A-B+_2pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1688607; Eh | |||
 | 12-Oct-2021 | /Nidppf_OATS TS-A-B-2pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1498414; Eh | |||
 | 12-Oct-2021 | /Nidppf_OATS TS-A-B-3pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1431909; Eh | |||
 | 12-Oct-2021 | /Nidppf_OATS TS-A-B-3pyCl_alternative | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.142372; Eh | |||
 | 12-Oct-2021 | /Nidppf_OATS TS-A-B-4pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1476007; Eh | |||
 | 12-Oct-2021 | /Nidppf_OATS TS-A-B-PhCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5458.102798; Eh | |||
 | 12-Oct-2021 | /other_ligands dimer_PCy3 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6525.7663473; Eh | |||
 | 12-Oct-2021 | /other_ligands dimer_PPh3 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6504.0251117; Eh |