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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | -8744.1310926; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | -8981.5953009; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | - | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | - | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4c_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | -8202.1461575; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | -7487.3392805; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_VDE | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVPP | -7637.8234981; Eh | |||
| 31-Jan-2024 | /NLO_props C3PLi_NLOPs | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31+G(D) 6-31G(D) GEN | -752.3250279; Eh | |||
| 31-Jan-2024 | /NLO_props C4PLi_NLOPs | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31+G(D) 6-31G(D) GEN | -1000.635465; Eh |
Results 611-619 of 619 (Search time: 0.002 seconds).