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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/PBEPBE/Adducts N_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -289.984534112; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts A_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -498.060978462; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts N_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -366.380695398; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts W_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -229.167793209; 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 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-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 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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