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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jan-2017 | 2a | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -993.847059045; Eh | ||||
26-Apr-2017 | 2a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | - | -1455.23831740; Eh | ||||
22-Feb-2020 | 2a | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -388.521858827; Eh | ||||
8-Mar-2018 | 2a | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -1565.48974149; Eh | ||||
8-Jan-2020 | 2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* GEN | -583.384583717; Eh | ||||
1-Sep-2023 | 2a | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -1455.4785947; Eh | ||||
1-Apr-2022 | 2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -420.905808109; Eh | ||||
15-Feb-2023 | 2a | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1826.83284257; Eh | ||||
26-Jan-2017 | 2a-2H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -992.888570238; Eh | ||||
26-Jan-2017 | 2a-H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -993.372641807; Eh | ||||
15-Feb-2023 | 2a_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -2111.8991233; Eh | ||||
15-Feb-2023 | 2a_A | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -886.079766028; Eh | ||||
15-Feb-2023 | 2a_A_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1170.8205377; Eh | ||||
22-Feb-2020 | 2a_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -388.6199957; Eh | ||||
26-Apr-2017 | 2b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d); LANL2DZ | -1971.97027671; Eh | ||||
26-Jan-2017 | 2b | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -993.182776456; Eh | ||||
8-Mar-2018 | 2b | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -3131.02221906; Eh | ||||
26-Jan-2017 | 2b+H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -993.650313558; Eh | ||||
26-Jan-2017 | 2b-2H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -992.212731843; Eh | ||||
26-Jan-2017 | 2b-H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -992.704629514; Eh |