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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | gas_sp2_add_pdph32_c_cis_B3LYPb | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -3617.34987439; Eh | ||||
3-Oct-2019 | dmf_pdpph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -2200.67606134; Eh | ||||
3-Oct-2019 | gas_set_Brpdpme3trans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3160.52470115; Eh | ||||
3-Oct-2019 | wat_set_Brpdpf3cis | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3340.39551958; Eh | ||||
3-Oct-2019 | wat_set_Brpdpf3trans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3340.39518749; Eh | ||||
3-Oct-2019 | wat_set_Ph | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) GEN | -231.577879224; Eh | ||||
3-Oct-2019 | wat_set_Me | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) GEN | -39.8471784708; Eh | ||||
3-Oct-2019 | thf_set_Brpdpph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -4772.12616437; Eh | ||||
3-Oct-2019 | gas_set_Brpdpph3trans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3735.74190233; Eh | ||||
3-Oct-2019 | gas_set_Brpdpf32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3981.37858318; Eh |
Results 1-10 of 60 (Search time: 0.001 seconds).