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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-99-lig/3g-ptbu2cy-99-lig-opt 3g-ptbu2cy-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -890.917026927; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-99-lig/3e-pcy3-99-lig-opt 3e-pcy3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1045.48264166; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-40-ts-t2-p1/3j-iprjohnphos-40-ts-t2-p1-orcasp 3j-iprjohnphos-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2916.24495084; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-16-t2-h2o/3aa-adbrettphos-16-t2-h2o-orcasp 3aa-adbrettphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.39721746; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-01-rxt/3v-tbudavephos-01-rxt-orcasp 3v-tbudavephos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.57332682; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-78-t6ob/3w-tbuxphos-78-t6ob-orcasp 3w-tbuxphos-78-t6ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.23874031; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-13-t1/3f-pcy2tbu-13-t1-orcasp 3f-pcy2tbu-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.45752321; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-05-c2/3p-sphos-05-c2-orcasp 3p-sphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2338.92217038; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee02-ts-ecrxt-ec1/3h-ptbu3-6omee02-ts-ecrxt-ec1-opt 3h_ptbu3_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.35427012; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-06-c2-h2o/3f-pcy2tbu-06-c2-h2o-opt 3f-pcy2tbu-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.78937566; Eh |
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