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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2019 | water_sp2_ts_pdpme3_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.15759029; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdpme3_c_trans2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.15759027; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdpme3_c_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.16280097; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdpme32_s_translliulliu | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28393345; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdpme32_s_translliufix | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.24276951; Eh | |||
 | 7-Jul-2020 | TS6t | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10894.1303108; Eh | |||
 | 7-Jul-2020 | TS7s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -10894.2308521; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdph3_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17884105; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdph3_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.16247428; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdpf3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3572.02205424; Eh |
Results 41-50 of 192 (Search time: 0.002 seconds).