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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 n1-i4-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -2347.23932456; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n2-i2-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.88705652; 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 | |||
![]() | 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 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 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 n1-i3-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.19970031; Eh |
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Subject
- 67 DFT
- 67 Diels-Alder
- 67 LAG
- 67 N-sulfonylguanidine
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- 67 Gaussian