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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-i1add-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1338.54125041; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n4-i1add-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.32842962; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n3-i1add-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1338.52483781; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n1-i1add-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.19545168; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n3-ts2-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2213.88209412; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n4-i4-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -2573.36514740; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine cn-ptol-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -689.300159695; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n3-ts2-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2213.90651920; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n2-i2-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.88424214; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine cn-ipr-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -384.554200843; Eh |
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- 94 DFT
- 94 Diels-Alder
- 94 LAG
- 94 N-sulfonylguanidine
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