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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2018 | /Ru-PMe-OAc-Cl TS-3m-I3m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1667.78161935; Eh | |||
 | 16-Jul-2018 | /Ru-iPr-Cl-First_Reaction-BSSE 2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2371.62558163; Eh | |||
 | 16-Jul-2018 | /Ru-iPr-OAc-Second_Reaction-BSSE TS-I7-5 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2448.23064401; Eh | |||
 | 16-Jul-2018 | /Ru-iPr-OAc-Second_Reaction-BSSE TS-4-I4 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2448.24663038; Eh | |||
 | 16-Jul-2018 | /Ru-iPr-Cl-First_Reaction-BSSE I1 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2371.57317445; Eh | |||
 | 16-Jul-2018 | /Ru-iPr-Cl-First_Reaction-BSSE 1 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2063.20549335; Eh | |||
 | 11-Apr-2021 | /N_sulfonylguanidine cn-ptol-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -689.306958514; Eh | |||
 | 16-Jul-2018 | /Ru-iPr-OAc-First_Reaction-BSSE 3 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -1831.46329430; Eh | |||
 | 16-Jul-2018 | /Ru-iPr-OAc-First_Reaction-BSSE TS-I3-4 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2139.81426225; Eh | |||
 | 16-Jul-2018 | /Ru-iPr-OAc-First_Reaction-BSSE TS-3-I3 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2139.81446564; Eh |
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