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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3o-davephos/3o-davephos-06-c2-h2o/3o-davephos-06-c2-h2o-opt 3o-davephos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.80821998; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-99-lig/3x-tbubrettphos-99-lig-opt 3x-tbubrettphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.66178566; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-91-hc2/3h-ptbu3-91-hc2-opt 3h-ptbu3-91-hc2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.72932482; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-22-c5/3q-ruphos-22-c5-opt 3q-ruphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.66639405; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-14-ts-t1-t2/9a-cbujohnphos-14-ts-t1-t2-orcasp 9a-cbujohnphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.61720229; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-04-ts-c1-c2/3b-potol3-04-ts-c1-c2-orcasp 3b-potol3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.47874409; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-16-t2-h2o/3l-phdavephos-16-t2-h2o-orcasp 3l-phdavephos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.11733763; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-64-ts-t3ob-t4ob/3x-tbubrettphos-64-ts-t3ob-t4ob-opt 3x-tbubrettphos-64-ts-t3ob-t4ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.88993847; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-27-ts-int6t-int7t/unlig-pdoh2-27-ts-int6t-int7t-opt unlig-pdoh2-27-ts-int6t-int7t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.35565321; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-08-c3-boh3/9c-etjohnphos-08-c3-boh3-opt 9c-etjohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1877.61130822; Eh |
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