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Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
/GROUP_B/Singlet 17-1,4-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -230.7192751; Eh | |||
/GROUP_B/Singlet 18-1,3-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -230.7128892; Eh | |||
/GROUP_B/Singlet 19-1,4-Diphosphorin | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -837.4772594; Eh | |||
/GROUP_B/Singlet 9H+-Pyrazine_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -264.5947576; Eh | |||
/GROUP_B/Singlet 19H+-1,4-Diphosphorin_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -837.789036; Eh | |||
/GROUP_C/Singlet 20 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -1907.9842999; Eh | |||
/GROUP_C/Singlet 21 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -2250.2715247; Eh | |||
/GROUP_A/Singlet 1-Pyridine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -248.2131081; Eh | |||
/GROUP_A/Singlet 2-Phosphorine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -534.8254653; Eh | |||
/GROUP_A/Singlet 3-Phenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -231.5195024; Eh | |||
/GROUP_A/Singlet 4-Silaphenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -482.9708305; Eh | |||
/GROUP_A/Singlet 5-Pyrylium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -268.4040382; Eh | |||
/GROUP_A/Singlet 6-Thiopyrylium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -268.4040382; Eh | |||
/GROUP_B/Singlet 7-Pyridazine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -264.2209043; Eh | |||
/GROUP_B/Singlet 8-Pyrimidine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -264.2589063; Eh | |||
/GROUP_B/Singlet 9-Pyrazine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -264.2516565; Eh | |||
/GROUP_B/Singlet 10-1,2-Azaphosphinine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -550.8724745; Eh | |||
/GROUP_B/Singlet 11-1,3-Azaphosphinine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -550.8630972; Eh | |||
/GROUP_B/Singlet 12-1,4-Azaphosphinine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -550.8665716; Eh | |||
/GROUP_B/Singlet 13-1,4-Oxazin-1-ium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -284.4128353; Eh | |||
/GROUP_B/Singlet 14-Pyridine_anion(4-C-1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -247.5790702; Eh | |||
/GROUP_B/Singlet 15-1,4-Dioxindiium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -304.362809; Eh | |||
/GROUP_B/Singlet 16-1,3-Dioxindiium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -304.362809; Eh | |||
/GROUP_B/Singlet 17-Phenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | RCAM-B3LYP | 6-311+G(D,P) | -230.7192751; Eh |
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