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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-i3-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.94541934; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n2-i3-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.94408939; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine sa-ptol-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -875.339103094; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n4-ts1-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1631.26952681; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine cn-ipr-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -384.554681775; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine cn-tbu-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -463.170262101; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n3-i1add-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1338.54297115; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n4-i3-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.33490840; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n3-i4-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -2213.92092450; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n2-i5-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.95768578; Eh |
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