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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /M06_BS1_optimized_structures m06_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) SDDALL GEN | -2741.27305231; Eh | ||||
22-Mar-2020 | /M06_BS1_optimized_structures ga_m06_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) GEN | -532.773931951; Eh | ||||
22-Mar-2020 | /M06_BS1_optimized_structures ga_m06_dmadprodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) SDDALL GEN | -2965.91065349; Eh | ||||
9-Feb-2021 | H2PtV6-opt | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2869.84225742; Eh | ||||
9-Feb-2021 | siw11pt-opt-1-freq | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06 | 6-31G(D,P) LANL2DZ GEN | -4166.08376540; Eh | ||||
9-Feb-2021 | siw11pt-5H-4e-H2-S1-freq | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06 | 6-31G(D,P) LANL2DZ GEN | -4168.97030752; Eh | ||||
30-Jun-2021 | /solvent H3O+_n=1 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -76.6705201505; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_2_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3970.46102595; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_3_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -1771.62565844; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_11_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -777.632056207; Eh |
Results 201-210 of 540 (Search time: 0.003 seconds).