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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_OH V6-OH_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVPP | -7634.22428247; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | - | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVPP | -8739.98837637; Eh | |||
| 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 | - | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_pbe1pbe_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | -8739.9714962; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_pbe1pbe_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | -7483.8739924; Eh |
Results 1-6 of 6 (Search time: 0.0 seconds).