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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Feb-2021 | //ht_paper_misc h2_h2o_b3lyp//ht_paper_misc/h2_h2o_b3lyp H2 b3lyp-H2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1.17586644520; Eh | ||||
25-Feb-2021 | //ht_paper_misc h2_h2o_b3lyp//ht_paper_misc/h2_h2o_b3lyp H2O b3lyp-H2O | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) 6-31+G(D) GEN | -76.4471598947; Eh | ||||
3-May-2019 | b3lyp-Ru-9-OOHREDOXED | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2059.22985936; Eh | ||||
3-May-2019 | b3lyp-Co-16-OH-III | Craig, Michael | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1765.05975509; Eh |
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