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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_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/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 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 1-Pyridine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -248.2131081; 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/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_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 | |||
![]() | 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_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 |
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- 6 2023