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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /2g-pcy3/2g-pcy3-42-p1 2g-pcy3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2679.23655698; Eh | |||
 | 7-Aug-2024 | /3g-sphos/3g-sphos-24-t5 3g-sphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2417.68293971; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-43-t3-lig 9f-pcpr3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2047.09302746; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-72-hc1 2j-ptbu3-72-hc1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.50090594; Eh | |||
 | 6-Aug-2024 | /3f-davephos/3f-davephos-05-c2 3f-davephos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.99839068; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-13-t1 9h-pme3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.52764686; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-17-ts-t2-t3 2f-pcpt3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.29650136; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-10-ts-c3-c4 3n-tbuxphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.50209872; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-11-int4 unlig-pdoh2-11-int4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.33156664; Eh | |||
 | 7-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-19-t3 2h-pcy2tbu-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1632.69776948; Eh |
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