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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2018 | aniline | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d) | -287.606134639; Eh | |||
 | 30-Aug-2018 | PhCOH | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d) | -345.574589447; Eh | |||
 | 30-Aug-2018 | H2O | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d) | -76.4202716110; Eh | |||
 | 30-Aug-2018 | III_singlet | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d); sdd | -1038.07780368; Eh | |||
 | 30-Aug-2018 | I4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d); sdd | -751.729896739; Eh | |||
 | 30-Aug-2018 | II | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d); sdd | -1147.60619471; Eh | |||
 | 30-May-2021 | /benchmarking/BP86_D3BJ_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -5080.5436272; Eh | |||
 | 30-May-2021 | /benchmarking/BP86_D3BJ_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -8028.1841296; Eh | |||
 | 30-May-2021 | /benchmarking/BP86_D3BJ_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -3259.7266785; Eh | |||
 | 30-May-2021 | /benchmarking/BP86_D3_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -3259.6427815; Eh |
Results 31-40 of 55 (Search time: 0.002 seconds).