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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 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 | ||||
11-Apr-2021 | /N_sulfonylguanidine n2-i2-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.87028264; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n3-i3-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1338.54267016; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine cn-tbu-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -463.165009362; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n3-i3-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1338.52982543; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n4-i5-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.34391920; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n1-i4-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -2347.23713589; Eh |
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- 67 DFT
- 67 Diels-Alder
- 67 LAG
- 67 N-sulfonylguanidine