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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 | GEOM14_Acetonitrile | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -132.663115605; 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 | GEOM09_Product | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -1196.84447154; Eh | |||
 | 28-Feb-2024 | GEOM11_Ferrocene | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -1650.65660614; Eh | |||
 | 28-Feb-2024 | GEOM10_Ferrocenium | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBP86 | DEF2SVP | -1650.47017167; 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 | 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 |
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- 9 RBP86
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- 8 RrevTPSSrevTPSS
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