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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS2_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -559.275113896; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS1WW_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -712.231357681; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n2-i4-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -2135.31839097; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n2-i5-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.96005540; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n1-ts2-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2347.21505169; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine cn-tbu-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -463.169725897; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n4-ts2-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2573.36099353; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n4-i4-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2573.36240640; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n3-i5-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1338.54310909; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine sa-cf3-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -942.000576782; Eh |
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