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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-05-c2/3w-tbuxphos-05-c2-orcasp 3w-tbuxphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.65809967; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-06-int2-h2o/unlig-pdoh2-06-int2-h2o-opt unlig-pdoh2-06-int2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.38543021; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-25-ts-t5-t6/3u-tbumephos-25-ts-t5-t6-opt 3u-tbumephos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.70377409; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-07-ts-c2-c3/3m-cyjohnphos-07-ts-c2-c3-opt 3m-cyjohnphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2189.09226361; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-09-c3/3g-ptbu2cy-09-c3-opt 3g-ptbu2cy-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.44113594; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-45-p1-h2o/9c-etjohnphos-45-p1-h2o-orcasp 9c-etjohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2583.95821788; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-34-ya/3aa-adbrettphos-34-ya-orcasp 3aa-adbrettphos-34-ya-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.13408621; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-15-t2/3g-ptbu2cy-15-t2-orcasp 3g-ptbu2cy-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.28444114; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-19-t3/3b-potol3-19-t3-orcasp 3b-potol3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1814.85259389; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-01-rxt/3p-sphos-01-rxt-orcasp 3p-sphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2338.87905600; Eh |
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