Browsing by Author Escayola, Silvia
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Feb-2024 | /Geometry_benchmark SubPc-LC-wHPBE | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RLC-wHPBE | CC-PVTZ | -1734.83875195; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-M06-2X | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -1735.46706584; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-TPSSH | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RTPSSh | CC-PVTZ | -1736.05664501; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-w-B97XD | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97X | CC-PVTZ | -1735.57247870; Eh | |||
 | 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 |