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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Oct-2021 | /dnppe_system A-dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3978.6809412; Eh | ||||
4-Oct-2021 | /P2BMe24_system B_o-P2BMe24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4810.9242518; Eh | ||||
4-Oct-2021 | /P2BMe24_system E-P2BMe24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3402.5246611; Eh | ||||
4-Oct-2021 | /P2BMe24_system F-P2BMe24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3402.4743302; Eh | ||||
4-Oct-2021 | /P2BMe24_system C-P2BMe24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5053.8359134; Eh | ||||
4-Oct-2021 | /P2BMe24_system B_c-P2BMe24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4810.9505844; 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 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 | /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 |
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