Browsing by Author Besora, Maria
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | THF_sp2_ts_pdpf32_c_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -4213.01286112; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdpf32_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -4213.01287317; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdpf32_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -4213.01286126; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdpf32_s_cis2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -4213.01287282; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdpf3_c_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3572.01718865; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdpf3_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3572.01923250; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdpf3_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3572.01929564; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdpf3_s_cis2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3572.01929560; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdpf3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3572.01923807; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdph32_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3617.33045544; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdph32_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3617.32697251; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdph3_c_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17685038; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdph3_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17719940; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdph3_c_trans2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.19211695; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdph3_c_trans2b | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17719939; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdph3_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17719940; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdph3_s_cis2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17719934; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdph3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17719909; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdph3_s_trans3 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17719940; Eh | ||||
3-Oct-2019 | THF_sp2_ts_pdpme32_c_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28180446; Eh |