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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jun-2021 | /initial_complexes Complex_4_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -1968.07177083; Eh | ||||
8-Aug-2022 | val-TS-UR | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2221.15874570; Eh | ||||
1-Apr-2023 | co-pc_HOCO_+2_1_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Minimum | RM06 | GEN | -3238.20664368; Eh | ||||
1-Apr-2023 | co-pc-Py_+1_1_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Minimum | RM06 | GEN | -3297.48337469; Eh | ||||
1-Apr-2023 | H3O+_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Minimum | RM06 | GEN | -76.8291354205; Eh | ||||
1-Apr-2023 | H2O_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Minimum | RM06 | GEN | -76.4352300006; Eh | ||||
15-Nov-2023 | /Cluster_M06 GVL | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -345.339719666; Eh | ||||
15-Nov-2023 | /Cluster_M06 iPrOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -194.076465819; Eh | ||||
15-Nov-2023 | /Cluster_M06 TS9-10 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4427.80302010; Eh | ||||
15-Nov-2023 | /Cluster_M06 I7 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4349.30682868; Eh |
Results 1-10 of 24 (Search time: 0.001 seconds).