Browsing by Subject nickel
Showing results 21 to 40 of 101
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2021 | /dnppe E_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -3990.0663635; Eh | |||
| 31-Mar-2021 | /dnppe F_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3784555; Eh | |||
| 31-Mar-2021 | /dnppe G-H-TS_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4221.5154208; Eh | |||
| 31-Mar-2021 | /dnppe G_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4221.5195223; Eh | |||
| 31-Mar-2021 | /dnppe H_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4221.5463009; Eh | |||
| 31-Mar-2021 | /dnppe I-F-TS_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3298466; Eh | |||
| 31-Mar-2021 | /dnppe I_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3326056; Eh | |||
| 31-Mar-2021 | /dnppe J_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -2754.868282; 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 | |||
 | 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 |