Browsing by Subject Transition metals
Showing results 1 to 20 of 38
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2023 | /Bare_ligands bpnp_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -912.17513116; Eh | |||
| 5-May-2023 | /Bare_ligands dpip_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -890.10114769; Eh | |||
| 16-Apr-2024 | C54H72_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2SVPP | -2100.02259886; Eh | |||
| 16-Apr-2024 | C54H72_Ni_byp_byp_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2SVPP | -4597.98040448; Eh | |||
| 16-Apr-2024 | C54H72_Ni_byp_byp_byp_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVPP | -5093.14021829; Eh | |||
| 5-May-2023 | /DFT_Optimization bpnp_Cu2_OH_TFA3_singlet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5848.21386581; Eh | |||
| 5-May-2023 | /DFT_Optimization bpnp_Cu2_OH_TFA3_triplet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5848.21409597; Eh | |||
| 5-May-2023 | /DFT_Optimization dpip_Cu2_OH_TFA3_singlet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5826.11095504; Eh | |||
| 5-May-2023 | /DFT_Optimization dpip_Cu2_OH_TFA3_triplet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5826.19291733; Eh | |||
| 5-May-2023 | /DLPNO-CCSDT bpnp_Cu2_OH_TFA3_singlet | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t); HFTyp; UHF | def2-TZVPP; def2-TZVPP/c | -5832.48580644; Eh | |||
| 5-May-2023 | /DLPNO-CCSDT bpnp_Cu2_OH_TFA3_triplet | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t); HFTyp; UHF | def2-TZVPP; def2-TZVPP/c | -5832.48539871; Eh | |||
| 5-May-2023 | /DLPNO-CCSDT dpip_Cu2_OH_TFA3_singlet | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t); HFTyp; UHF | def2-TZVPP; def2-TZVPP/c | -5810.57088983; Eh | |||
| 5-May-2023 | /DLPNO-CCSDT dpip_Cu2_OH_TFA3_triplet | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t); HFTyp; UHF | def2-TZVPP; def2-TZVPP/c | -5810.57229068; Eh | |||
 | 28-Jun-2023 | FC | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -3500.41592507; Eh | |||
 | 28-Jun-2023 | HONO | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -205.701054423; Eh | |||
 | 28-Jun-2023 | IC_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -3629.71470483; Eh | |||
 | 28-Jun-2023 | IM1_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.74665573; Eh | |||
 | 28-Jun-2023 | IM2_N_d | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.72173844; Eh | |||
 | 28-Jun-2023 | IM2_N_q | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.72311075; Eh | |||
| 5-May-2023 | /NBO7 bpnp_Cu2_OH_TFA3_triplet_NBO7 | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVPP | -5848.1894839; Eh |