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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-18-t3-boh3 3k-tbujohnphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.30527819; Eh | |||
 | 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-18-t3-boh3 3q-adjohnphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.38520399; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-08-c3-boh3 9e-pcbu3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.77943964; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-80-lpd0boh3 2g-pcy3-80-lpd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1423.94143602; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-bpinoh base-reactants-bpinoh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -485.79317714; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-49-t-ref 3k-tbujohnphos-49-t-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1397.27316083; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-25-ts-t5-t6 2e-pipr3-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.48241238; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-07-ts-c2-c3 2c-pph3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.26992814; Eh | |||
 | 7-Aug-2024 | /2k-pad3/2k-pad3-00-lpdoh2 2k-pad3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3577.04609986; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-11-c4 3n-tbuxphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.51785886; Eh |
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