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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 4-Oct-2021 | /dnppe_system A-dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3978.6809412; Eh | |||
 | 4-Oct-2021 | /dnppe_system B-dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3978.6451592; Eh | |||
 | 4-Oct-2021 | /dnppe_system C-D-TS-dnppe_oss | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.5295523; Eh | |||
 | 4-Oct-2021 | /dnppe_system C-D-TS-dnppe_triplet | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.5153525; Eh | |||
 | 4-Oct-2021 | /dnppe_system C-dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4221.5454238; Eh | |||
 | 4-Oct-2021 | /dnppe_system D-dnppe_oss | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.5307747; Eh | |||
 | 4-Oct-2021 | /dnppe_system D-dnppe_triplet | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.5291114; Eh | |||
 | 4-Oct-2021 | /dnppe_system dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1235.1713516; Eh | |||
 | 4-Oct-2021 | /dnppe_system E-dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3895936; Eh | |||
 | 4-Oct-2021 | /dnppe_system F-dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3372495; Eh | |||
 | 4-Oct-2021 | /dnppe_system F-E-TS-dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3329265; Eh | |||
 | 12-Oct-2021 | /dppf dppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3258.1303362; 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 | |||
| 5-May-2023 | /NBO7 dpip_Cu2_OH_TFA3_triplet_NBO7 | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVPP | -5826.106907; Eh | |||
 | 12-Oct-2021 | /NiArCldppf B+-2pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.1924381; Eh | |||
 | 12-Oct-2021 | /NiArCldppf B-2pyCl_NiCl2-pydppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.2059792; Eh | |||
 | 12-Oct-2021 | /NiArCldppf B-3pyCl_NiCl3-pydppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.2014928; Eh | |||
 | 12-Oct-2021 | /NiArCldppf B-4pyCl_NiCl4-pydppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5474.2034019; Eh |