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 | /ArX 2-pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -707.7591977; Eh | |||
 | 12-Oct-2021 | /ArX 3-pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -707.754282; Eh | |||
 | 12-Oct-2021 | /ArX 4-pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -707.7555548; Eh | |||
 | 12-Oct-2021 | /ArX PhCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -691.7159853; Eh | |||
 | 12-Oct-2021 | /COD COD | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -311.8618736; Eh | |||
 | 12-Oct-2021 | /Dimer_Pathway 3-Cl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7690.3036531; Eh | |||
 | 12-Oct-2021 | /Dimer_Pathway C | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1915937; Eh | |||
 | 12-Oct-2021 | /Dimer_Pathway C_alt_isomer2 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1880022; Eh | |||
 | 12-Oct-2021 | /Dimer_Pathway D | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -10948.4188335; Eh | |||
 | 12-Oct-2021 | /Dimer_Pathway E | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -10948.3932629; Eh | |||
 | 12-Oct-2021 | /Dimer_Pathway F | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -10948.3944114; Eh | |||
 | 12-Oct-2021 | /Dimer_Pathway G | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7690.241448; Eh | |||
 | 12-Oct-2021 | /dppf dppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3258.1303362; Eh | |||
 | 12-Oct-2021 | /NiArCldppf B+-2pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1924381; Eh | |||
 | 12-Oct-2021 | /NiArCldppf B-2pyCl_NiCl2-pydppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.2059792; Eh | |||
 | 12-Oct-2021 | /NiArCldppf B-3pyCl_NiCl3-pydppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.2014928; Eh | |||
 | 12-Oct-2021 | /NiArCldppf B-4pyCl_NiCl4-pydppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.2034019; Eh | |||
 | 12-Oct-2021 | /NiArCldppf B-PhCl_NiClPhdppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5458.1572395; Eh | |||
 | 12-Oct-2021 | /NiCODdppf NiCODdppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5078.2884665; Eh | |||
 | 12-Oct-2021 | /Nidppf_e2ArCl A-3pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1698198; Eh |