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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-May-2019 | H2O_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM06 | - | -76.375859; Eh | ||||
3-Oct-2019 | gas_sp2_ts_pdph32_c_cis_M06 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RM06 | 6-31+G(D,P) SDD GEN | -3616.88666348; Eh | ||||
2-May-2019 | acid_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM06 | - | -420.5522016; Eh |
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