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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jan-2017 | _2_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | D95(d); SDD | -5546.14639114; Eh | ||||
31-Jan-2017 | _1_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | D95(d); SDD | -5546.13533497; Eh | ||||
31-Jan-2017 | _1_Optimization_and_Frequencies_part6 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -5546.14232257; Eh | ||||
31-Jan-2017 | _1_Optimization_and_Frequencies_part5 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -5546.12246115; Eh | ||||
31-Jan-2017 | _2_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | D95(d); SDD | -5546.14639114; Eh | ||||
31-Jan-2017 | _2_Optimization_and_Frequencies_part3 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | D95(d); SDD | -5546.14716548; Eh | ||||
31-Jan-2017 | _1constrained_Optimization | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | D95(d); SDD | -5546.13504912; Eh | ||||
31-Jan-2017 | _2constrained_Optimization | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | D95(d); SDD | -5546.07111349; Eh | ||||
31-Jan-2017 | _2_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | D95(d); SDD | -5546.14260271; Eh | ||||
31-Jan-2017 | _1_Optimization_and_Frequencies_part7 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -5546.14258597; Eh |
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