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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 1-Feb-2024 | /Geometry_benchmark Pc-M06-2X | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | CC-PVTZ | -3446.56681504; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark Pc-TPSSH | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RTPSSh | CC-PVTZ | -3447.30843097; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark Pc-w-B97XD | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97X | CC-PVTZ | -3446.75202211; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -1735.95934345; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-CAM-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -1735.28627756; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-LC-wHPBE | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RLC-wHPBE | CC-PVTZ | -1734.83875195; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-M06-2X | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -1735.46706584; Eh |