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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-07-ts-c2-c3/3g-ptbu2cy-07-ts-c2-c3-orcasp 3g-ptbu2cy-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.56454871; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-43-t3-lig/3d-pcpt3-43-t3-lig-orcasp 3d-pcpt3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2517.39532119; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-15-t2/3p-sphos-15-t2-orcasp 3p-sphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2338.88951967; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-26-int6t-h2o/unlig-pdoh2-26-int6t-h2o-opt unlig-pdoh2-26-int6t-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.36063575; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-57-koh-ref/3e-pcy3-57-koh-ref-opt 3e-pcy3-57-koh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.23749900; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-16-t2-h2o/3a-pph3-16-t2-h2o-opt 3a-pph3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.24435961; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-07-ts-c2-c3/3a-pph3-07-ts-c2-c3-opt 3a-pph3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.26992814; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-94-ts-hc3-pd0boh3/3e-pcy3-94-ts-hc3-pd0boh3-orcasp 3e-pcy3-94-ts-hc3-pd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2192.05819932; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-04-ts-c1-c2/3t-tbujohnphos-04-ts-c1-c2-orcasp 3t-tbujohnphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1956.00337060; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-04-ts-c1-c2/3j-iprjohnphos-04-ts-c1-c2-orcasp 3j-iprjohnphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1877.68124838; Eh |
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