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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_ts_pdph3_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | GEN | - | ||||
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_sp2_ts_pdpme3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.15736897; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpph32_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | GEN | - | ||||
3-Oct-2019 | DMF_sp2_ts_pdpph32_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | GEN | - | ||||
3-Oct-2019 | DMF_sp2_ts_pdpme32_c_transnoulliu_calcall | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28360719; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpme32_c_cis6 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.29214135; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall6 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28398140; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdph3_c_trans2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17884104; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdph3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17884105; Eh |
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