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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphboh2/base-reactants-6cnnaphboh2-opt base_reactants_6cnnaphboh2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -652.919864492; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-22-c5/3t-tbujohnphos-22-c5-opt 3t-tbujohnphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.51283286; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-45-p1-h2o/3j-iprjohnphos-45-p1-h2o-orcasp 3j-iprjohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2740.62134624; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne06-ec2-h2o/3h-ptbu3-6cne06-ec2-h2o-orcasp 3h_ptbu3_6cne06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.24579922; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-12-ts-rxt-t1/3i-pad3-12-ts-rxt-t1-orcasp 3i-pad3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.65994705; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-06-c2-h2o/9e-pcbu3-06-c2-h2o-orcasp 9e-pcbu3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.78329394; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome01-rxt/3t-tbujohnphos-6ome01-rxt-orcasp 3t_tbujohnphos_6ome01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2070.27334996; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-05-c2/3s-brettphos-05-c2-orcasp 3s-brettphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.49666608; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-74-t5ob-rh/3w-tbuxphos-74-t5ob-rh-opt 3w-tbuxphos-74-t5ob-rh-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.29897219; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphbpin/base-reactants-6cnnaphbpin-opt base_reactants_6cnnaphbpin | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -887.114641456; Eh |
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