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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jun-2018 | cluster-B3LYP-2 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD; 6-31G**; 6-31+G* | -3839.91208792; Eh | ||||
27-Jun-2018 | cluster-M06-L-2 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD; 6-31G**; 6-31+G* | -3839.62044252; Eh | ||||
21-Jul-2020 | Styrene_oxide | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -384.589922332; Eh | ||||
21-Jul-2020 | TAMOF | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10000.0130099; Eh | ||||
21-Jul-2020 | RL1_product | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -672.062139633; Eh | ||||
21-Jul-2020 | I-R | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10384.6447492; Eh | ||||
21-Jul-2020 | I-S | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10384.6434197; Eh | ||||
21-Jul-2020 | LL2_product | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -1056.70133348; Eh | ||||
21-Jul-2020 | LL1_product | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -1056.70105418; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 M06-L-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD 6-31G** 6-31+G* GEN | -3156.68594456; Eh |
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