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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Nov-2018 | /vacuum/ligands nchb3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -93.4263281868; Eh | |||
 | 9-Nov-2018 | /vacuum/ligands shb3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -398.824472150; Eh | |||
 | 9-Nov-2018 | /vacuum/ligands clb3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -460.271463404; Eh | |||
 | 9-Nov-2018 | /vacuum/ligands fb3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -99.8588397317; Eh | |||
 | 9-Nov-2018 | /vacuum/ligands brb3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | sdd | -13.4719946959; Eh | |||
 | 3-Oct-2019 | dmf_dostransPh240 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -4811.9556538; Eh | |||
 | 3-Oct-2019 | wat_onemetBpf3b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3380.2414206; Eh | |||
 | 3-Oct-2019 | dmf_onemetBpPh3d | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3775.5946419; Eh | |||
 | 3-Oct-2019 | gas_dosmet240ph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3425.5563051; Eh | |||
 | 3-Oct-2019 | dmf_dosmet240ph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3425.5665679; Eh |
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