Search
Add filters:
Use filters to refine the search results.
Item hits:
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_Cl V6-Cl_pbe1pbe | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -8740.09104278; 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/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_OH V6-OH | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2TZVPP | -7637.9143681; Eh | ||||
31-Jan-2024 | B12I11_C8H7SO3_H_isomer2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4508.77256775; Eh | ||||
31-Jan-2024 | B12I11_C8H7SO3_H_isomer3 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4508.74256830; Eh | ||||
15-Feb-2024 | B12I11_C8H7SO3_H_isomer4 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4508.80782477; 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_CH3 V6-CH3_m06_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UM062X | DEF2TZVPP | -7485.87061025; Eh |
Results 1-10 of 105 (Search time: 0.001 seconds).
Discover
Subject