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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-42-p1/9f-pcpr3-42-p1-opt 9f-pcpr3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1972.81213618; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-21-int8c/unlig-pdoh2-21-int8c-orcasp unlig-pdoh2-21-int8c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.77404435; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-20-ts-t3-t4/3q-ruphos-20-ts-t3-t4-orcasp 3q-ruphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.90370831; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-01-rxt/9b-cptjohnphos-01-rxt-orcasp 9b-cptjohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.05573012; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-koh/base-reactants-koh-orcasp base-reactants-koh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -675.25644325; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome07-ts-c2-c3/3t-tbujohnphos-6ome07-ts-c2-c3-opt 3t_tbujohnphos_6ome07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2148.82368753; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-14-ts-t1-t2/3t-tbujohnphos-14-ts-t1-t2-opt 3t-tbujohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1958.15877026; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-04-ts-c1-c2/3g-ptbu2cy-04-ts-c1-c2-opt 3g-ptbu2cy-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.14086752; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-39-t2-lig/3c-pipr3-39-t2-lig-opt 3c-pipr3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2232.19290375; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-03-c1/9b-cptjohnphos-03-c1-opt 9b-cptjohnphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.25614376; Eh |
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