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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 n2-ts1-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1259.86265658; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n2-ts2-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2135.27701800; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n1-i5-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.22351340; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n2-i5-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.93673831; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n2-ts1-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1259.88361140; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n4-i1add-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.33000554; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n4-i2-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.29783098; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n1-ts1-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1405.17002810; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n3-ts1-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1338.50337167; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine sa-cf3-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -942.010492335; Eh |
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