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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall11 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28763256; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall10 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28747253; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall9 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28812224; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMF | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28812225; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall16_b | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28812225; Eh | |||
 | 3-Oct-2019 | thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall19b | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28192810; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes ncsalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -2114.46173857; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2owco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -710.339934553; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes hptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -619.273548204; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nchZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -2441.94903721; Eh |
Results 3221-3230 of 3480 (Search time: 0.003 seconds).