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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /3h-ruphos/3h-ruphos-13-t1 3h-ruphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.33342479; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-17-ts-t2-t3 9f-pcpr3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.19359245; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-70-c2dim 2g-pcy3-70-c2dim-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3263.54636677; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-11-c4 3c-phdavephos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2061.16455571; Eh | |||
 | 6-Aug-2024 | /3j-brettphos/3j-brettphos-15-t2 3j-brettphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.46149679; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-42-p1 2g-pcy3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2676.26106603; Eh | |||
 | 7-Aug-2024 | /2g-pcy3/2g-pcy3-72-ts-c2-naphboh2-hc1 2g-pcy3-72-ts-c2-naphboh2-hc1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2446.64451257; Eh | |||
 | 7-Aug-2024 | /3j-brettphos/3j-brettphos-12-ts-rxt-t1 3j-brettphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2694.46543964; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-08-c3-boh3 2i-ptbu2cy-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.50509849; Eh | |||
 | 6-Aug-2024 | /base-catalysis/base-catalysis-02-ts-naphboh3-ts1 base-catalysis-02-ts-naphboh3-ts1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -712.26821734; Eh |
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