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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jun-2021 | /solvent H3O+_n=2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -153.126703366; Eh | ||||
30-Jun-2021 | /solvent H2O_n=2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -152.803167100; Eh | ||||
30-Jun-2021 | /solvent H2O_n=6 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -458.461079467; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_5_H2 | 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 | -3482.30395832; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_5_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 | -3481.86424743; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_4_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -1967.66024194; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_13_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -4386.57148472; Eh | ||||
30-Jun-2021 | /new_complexes Complex_22_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -3583.24527036; Eh | ||||
30-Jun-2021 | /new_complexes Complex_20_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -2417.40520144; Eh | ||||
30-Jun-2021 | /new_complexes Complex_21_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -3602.63826207; Eh |
Results 11-20 of 65 (Search time: 0.001 seconds).