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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-ts1-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1405.16858324; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n1-ts2-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2347.19805434; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n1-i5-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.20815729; 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 n1-i2-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.17618707; Eh | |||
![]() | 11-Apr-2021 | /N_sulfonylguanidine n4-i3-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.34654563; 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 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 |
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