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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 11-Apr-2021 | /N_sulfonylguanidine cn-ipr-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -384.554681775; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n1-i2-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.17422713; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n3-i4-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -2213.92092450; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n3-i2-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1338.50247051; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine cn-ipr-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -384.549451502; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n4-i2-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.29973025; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n3-i5-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1338.55657272; Eh |
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