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_B/Triplet 17-1,4-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) | -230.6069151; Eh | |||
/GROUP_B/Triplet 18-1,3-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) | -230.6118992; Eh | |||
/GROUP_B/Triplet 19-1,4-Diphosphorin | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) | -837.2852678; Eh | |||
/GROUP_B/Triplet 9H+-Pyrazine_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) | -264.4853656; Eh | |||
/GROUP_B/Triplet 19H+-1,4-Diphosphorin_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) | -837.6646639; Eh | |||
/GROUP_C/Triplet 20 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -1907.9798986; Eh | |||
/GROUP_C/Triplet 21 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -2250.2789122; 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_A/Triplet 1-Pyridine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) | -248.0550167; Eh | |||
/GROUP_A/Triplet 2-Phosphorine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) | -534.670318; Eh | |||
/GROUP_A/Triplet 3-Phenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) | -231.4240018; Eh | |||
/GROUP_A/Triplet 4-Silaphenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) | -482.8651586; Eh | |||
/GROUP_A/Triplet 5-Pyrylium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | UCAM-B3LYP | 6-311+G(D,P) | -268.1912496; Eh |
Results 1-25 of 48 (Search time: 0.003 seconds).
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Subject
- 14 Aromaticity
- 14 Heterocycles
- 14 Photophysics
Method
- 24 RCAM-B3LYP
- 24 UCAM-B3LYP
Basis
Stoichiometry
Program name
- 48 Gaussian
Institution