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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-ts2-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2213.90364028; 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 | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n1-i3-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.18788021; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n1-ts2-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2347.21676751; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n3-i2-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1338.50514281; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n3-i3-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1338.54136519; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n3-ts1-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1338.50081941; 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 n1-ts1-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1405.15288042; 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 |
Results 21-30 of 94 (Search time: 0.002 seconds).