Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jan-2019 | 1-octene | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -314.5914494; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-nhcho-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -360.354022253; Eh | ||||
9-Nov-2018 | /vacuum/complexes pcl3pdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2193.13250564; Eh | ||||
24-Jan-2019 | /Rearrangement-Deproton-Oxidation 6 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2083.692716; Eh | ||||
24-Jan-2019 | /Rearrangement-Deproton-Oxidation 4 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2095.7334151; Eh | ||||
24-Jan-2019 | 2-iodoacetanilide | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -451.2049853; Eh | ||||
24-Jan-2019 | product | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -753.8312113; Eh | ||||
11-Feb-2022 | TpBr3CuN_s_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -26380.0667085; Eh | ||||
24-Jan-2019 | IPr | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1160.444919; Eh | ||||
24-Jan-2019 | cod | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -312.143059; Eh |
Results 31-40 of 7358 (Search time: 0.003 seconds).
Discover
Subject
Calculation type