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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Mar-2023 | /GROUP_B/Triplet 7-Pyridazine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -264.1123428; Eh | |||
 | 21-Mar-2023 | /GROUP_B/Triplet 8-Pyrimidine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -264.1072627; Eh | |||
 | 21-Mar-2023 | /GROUP_B/Triplet 9-Pyrazine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -264.119896; 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 | |||
 | 26-Mar-2023 | /GROUP_C/Singlet 20 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -1907.9842999; Eh | |||
 | 26-Mar-2023 | /GROUP_C/Singlet 21 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -2250.2715247; Eh | |||
 | 26-Mar-2023 | /GROUP_C/Triplet 20 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -1907.9798986; Eh | |||
 | 26-Mar-2023 | /GROUP_C/Triplet 21 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -2250.2789122; Eh | |||
 | 18-Oct-2022 | h1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -1.0898042; Eh | |||
 | 19-Oct-2022 | h1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -1.0898042; Eh | |||
 | 13-Feb-2023 | h1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -1.0898042; Eh | |||
 | 18-Oct-2022 | h2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -2.173194; Eh | |||
 | 19-Oct-2022 | h2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -2.173194; Eh | |||
 | 13-Feb-2023 | h2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -2.173194; Eh | |||
 | 18-Oct-2023 | H2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1.17360209844; Eh | |||
 | 27-Feb-2024 | H2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1.17360209844; Eh | |||
 | 27-Feb-2024 | H2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1.17360209844; Eh | |||
 | 18-Oct-2022 | h2co | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -113.883149; Eh | |||
 | 19-Oct-2022 | h2co | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -113.883149; Eh | |||
 | 13-Feb-2023 | h2co | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -113.883149; Eh |