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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Nov-2022 | c59pc | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -6176.232627; Eh | ||||
30-Nov-2022 | c60znttp-donor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -4907.2569726; Eh | ||||
30-Nov-2022 | c60az | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -3154.5788367; Eh | ||||
14-Feb-2023 | CAM-B3LYP_complex_l132 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | LANL2DZ DEF2TZVP GEN | -2434.5357922; Eh | ||||
14-Feb-2023 | CAM-B3LYP_complex_l95 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | LANL2DZ DEF2TZVP GEN | -2355.9078095; Eh | ||||
21-Mar-2023 | /GROUP_B/Singlet 14-Pyridine_anion(4-C-1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -247.5790702; Eh | ||||
21-Mar-2023 | /GROUP_B/Singlet 11-1,3-Azaphosphinine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -550.8630972; Eh | ||||
21-Mar-2023 | /GROUP_B/Singlet 12-1,4-Azaphosphinine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -550.8665716; Eh | ||||
21-Mar-2023 | /GROUP_B/Singlet 13-1,4-Oxazin-1-ium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -284.4128353; Eh | ||||
21-Mar-2023 | /GROUP_B/Singlet 15-1,4-Dioxindiium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -304.362809; Eh |
Results 11-20 of 47 (Search time: 0.001 seconds).