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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Feb-2019 | gaussian01 | Lledó, Agustà | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
 | 21-Mar-2023 | /GROUP_A/Singlet 1-Pyridine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -248.2131081; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Singlet 2-Phosphorine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -534.8254653; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Singlet 3-Phenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -231.5195024; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Singlet 4-Silaphenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -482.9708305; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Singlet 5-Pyrylium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -268.4040382; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Singlet 6-Thiopyrylium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -268.4040382; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Triplet 1-Pyridine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -248.0550167; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Triplet 2-Phosphorine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -534.670318; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Triplet 3-Phenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -231.4240018; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Triplet 4-Silaphenyl_Anion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -482.8651586; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Triplet 5-Pyrylium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -268.1912496; Eh | |||
 | 21-Mar-2023 | /GROUP_A/Triplet 6-Thiopyrylium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -591.1989636; Eh | |||
 | 21-Mar-2023 | /GROUP_B/Singlet 10-1,2-Azaphosphinine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -550.8724745; 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 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 15-1,4-Dioxindiium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -304.362809; Eh | |||
 | 21-Mar-2023 | /GROUP_B/Singlet 16-1,3-Dioxindiium | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -304.362809; Eh |