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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures ga_p0_dmadtsr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2965.11856308; Eh | ||||
22-Mar-2020 | /PBE1PBE_BS1_optimized_structures fp_pha_ts1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.47677884; Eh | ||||
22-Mar-2020 | /PBE1PBE_BS1_optimized_structures ga_p0_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2964.95140791; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha_ts1r | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.58616168; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures d3bjfp_pha_ts1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.64567556; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_adctsr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2886.55013577; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_dmadts | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2965.06262873; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_PrAts | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2624.19075950; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_cf3pha_tsa | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -3005.82816165; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_fpha_tsa | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2431.51079536; Eh |
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