Browsing by Subject Aromaticity
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Aug-2022 | C2_t_C7Br7+3_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBLYP | 6-311+G(D,P) | -18284.3770665; Eh | |||
 | 17-Aug-2022 | /CCSD(T)_single_point_calculations b3lyp | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.2888825; Eh | |||
 | 17-Aug-2022 | /CCSD(T)_single_point_calculations blyp | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.2881636; Eh | |||
 | 17-Aug-2022 | /CCSD(T)_single_point_calculations cam-b3lyp | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.2873242; Eh | |||
 | 17-Aug-2022 | /CCSD(T)_single_point_calculations m06-2x | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.287748; Eh | |||
 | 17-Aug-2022 | D7h_s_C7Br7+_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18285.3687049; Eh | |||
 | 17-Aug-2022 | D7h_s_C7Br7-_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18285.6945484; Eh | |||
 | 17-Aug-2022 | D7h_s_C7Cl7+_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -3487.81890588; Eh | |||
 | 17-Aug-2022 | D7h_s_C7I7+_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | SDD 6-311+G(D,P) GEN | -345.940770165; Eh | |||
 | 17-Aug-2022 | D7h_t_C7Br7-_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBLYP | 6-311+G(D,P) | -18285.6835400; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Singlet 17-1,4-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -230.7192751; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Singlet 18-1,3-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -230.7128892; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Singlet 19-1,4-Diphosphorin | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -837.4772594; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Singlet 19H+-1,4-Diphosphorin_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -837.789036; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Singlet 9H+-Pyrazine_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -264.5947576; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 17-1,4-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -230.6069151; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 18-1,3-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -230.6118992; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 19-1,4-Diphosphorin | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -837.2852678; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 19H+-1,4-Diphosphorin_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -837.6646639; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 9H+-Pyrazine_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -264.4853656; Eh |