Browsing by Subject Vanadium
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Oct-2023 | /bihyat bihyat(2-) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -201.108273; eV | |||
 | 10-Oct-2023 | /bihyat UO2(bihyat) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -252.523067; eV | |||
 | 10-Oct-2023 | /bihyat VO2(bihyat) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -224.445532; eV | |||
 | 10-Oct-2023 | /enl _(UO2)(H2O)2(VO2)enl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -375.773018; eV | |||
 | 10-Oct-2023 | /enl _(VO2)2enl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -347.730190; eV | |||
 | 10-Oct-2023 | /enl _UO2(H2O)2_2enl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -403.868104; eV | |||
 | 10-Oct-2023 | /enl enl(4-) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -300.891679; eV | |||
 | 10-Oct-2023 | H2VO4- | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -49.794665; eV | |||
 | 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4a | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -7825.00117245; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4a_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -7824.90380271; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4a_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | -7824.8885865; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4c | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -8202.27516160; Eh | |||
| 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_Ad V6-Ad | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | RB3LYP | DEF2TZVPP | - | |||
| 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_Ad V6-Ad_m06 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | DEF2TZVPP | -8979.53150131; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_m06_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UM062X | DEF2TZVPP | - | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_m06_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UM062X | DEF2TZVPP | -8979.3661938; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_pbe1pbe | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RPBE1PBE | DEF2TZVPP | - | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | - |