Browsing by Title
Showing results 2234 to 2253 of 5241
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Feb-2019 | gaussian01 | Lledó, Agustà | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | ||||
28-Feb-2024 | GEOM01_StartingComplex | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBP86 | DEF2SVP | -2519.16433910; Eh | ||||
28-Feb-2024 | GEOM02_CMD | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBP86 | DEF2SVP | -2518.55689645; Eh | ||||
28-Feb-2024 | GEOM03_LigandExchange_Ni3 | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBP86 | DEF2SVP | -2837.88442483; Eh | ||||
28-Feb-2024 | GEOM04_TSRedEl_Ni3 | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UBP86 | DEF2SVP | -2837.85669991; Eh | ||||
28-Feb-2024 | GEOM05_IRC_Ni3 | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBP86 | DEF2SVP | -2837.87790170; Eh | ||||
28-Feb-2024 | GEOM06_LigandExchange_Ni4 | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -2837.69275765; Eh | ||||
28-Feb-2024 | GEOM07_TSRedEl_Ni4 | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RBP86 | DEF2SVP | -2837.66872423; Eh | ||||
28-Feb-2024 | GEOM08_IRC_Ni4 | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBP86 | DEF2SVP | -2837.70059445; Eh | ||||
28-Feb-2024 | GEOM09_Product | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -1196.84447154; Eh | ||||
28-Feb-2024 | GEOM10_Ferrocenium | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBP86 | DEF2SVP | -1650.47017167; Eh | ||||
28-Feb-2024 | GEOM11_Ferrocene | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -1650.65660614; Eh | ||||
28-Feb-2024 | GEOM12_Base_CO3_2- | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -263.794558750; Eh | ||||
28-Feb-2024 | GEOM13_Base_HCO3_1- | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -264.352925428; Eh | ||||
28-Feb-2024 | GEOM14_Acetonitrile | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -132.663115605; Eh | ||||
28-Feb-2024 | GEOM15_Fluoroethoxide | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -451.920768245; Eh | ||||
28-Feb-2024 | GEOM16_Substrate | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -745.609927812; Eh | ||||
1-Feb-2024 | /Geometry_benchmark Pc-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -3447.24590499; Eh | ||||
1-Feb-2024 | /Geometry_benchmark Pc-CAM-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -3446.43419557; Eh | ||||
1-Feb-2024 | /Geometry_benchmark Pc-LC-wHPBE | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RLC-wHPBE | CC-PVTZ | -3445.67807914; Eh |