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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/complexes tiofenozrome3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -945.453201041; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag tame4_frompiram2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -216.353561612; Eh | |||
 | 3-Oct-2019 | gas_sp2_add_pdph32_c_cis_B3LYPb | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -3617.34987439; Eh | |||
 | 2-May-2019 | INT9 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3101.24187895; Eh | |||
 | 2-May-2019 | reactant_S | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -731.867010301; Eh | |||
 | 2-May-2019 | INT10 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3177.67635251; Eh | |||
 | 2-May-2019 | INT3noa | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -2756.80792841; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes heZrCl5_newfix3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -2351.42051291; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ZrCl5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -2349.68970507; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes xezncl3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -1623.54111369; Eh |
Results 21-30 of 118 (Search time: 0.001 seconds).