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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 n4-i3-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.34780112; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n3-i4-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -2213.92395353; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n4-i5-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.36417346; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n2-i1add-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.92624089; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n2-i1add-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.90667255; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n2-i1add-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.92514626; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine cn-ptol-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -689.306958514; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n4-i1add-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.31566586; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n1-i1add-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.18482811; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n1-i1add-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.19630715; Eh |
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