Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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_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 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 1-Pyridine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -248.0550167; 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_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 | ||||
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 |
Results 21-30 of 31 (Search time: 0.001 seconds).
Discover
Subject
Program name
- 31 Gaussian