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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 THF_n=3_non-stacked | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -696.901272851; Eh | |||
 | 30-Jun-2021 | /solvent THFH+_n=3 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -697.287068922; 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_8_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 | -4038.77006357; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_7_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -3470.38070251; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_12_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 | -932.781452072; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_12_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 | -932.336907412; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_15_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -3466.62426183; Eh |
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