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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-10-ts-int3-int4 unlig-pdoh2-10-ts-int3-int4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.29393454; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-04-ts-c1-c2 3n-tbuxphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.24910231; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-76-hc2 2j-ptbu3-76-hc2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.72932482; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-78-hc3 2j-ptbu3-78-hc3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.73625089; Eh | |||
 | 7-Aug-2024 | /3h-ruphos/3h-ruphos-03-c1 3h-ruphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.32023035; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-06-c2-h2o 9a-cbujohnphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2029.94491839; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-20-ts-t3-t4 2i-ptbu2cy-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.58127380; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-07-ts-c2-c3 2e-pipr3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.87660196; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-05-c2 9g-pet3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.10277202; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-15-t2 3c-phdavephos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2239.27149208; Eh |
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