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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-07-ts-c2-c3/9c-etjohnphos-07-ts-c2-c3-opt 9c-etjohnphos-07-ts-c2-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1877.59993537; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-38-ts-yb-c1/3m-cyjohnphos-38-ts-yb-c1-opt 3m-cyjohnphos-38-ts-yb-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2189.03262488; Eh
26-Jan-2025
/3r-xphos/3r-xphos-23-ts-c5-c6/3r-xphos-23-ts-c5-c6-opt 3r-xphos-23-ts-c5-c6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2542.14111534; Eh
26-Jan-2025
/unlig-pdoh2/unlig-pdoh2-10-ts-int3-int4/unlig-pdoh2-10-ts-int3-int4-orcasp unlig-pdoh2-10-ts-int3-int4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1223.74107641; Eh
5-May-2025
/3e-pcy3/3e-pcy3-6cne06-ec2-h2o/3e-pcy3-6cne06-ec2-h2o-orcasp 3e_pcy3_6cne06_ec2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2285.83546682; Eh
26-Jan-2025
/3u-tbumephos/3u-tbumephos-12-ts-rxt-t1/3u-tbumephos-12-ts-rxt-t1-orcasp 3u-tbumephos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1995.19491432; Eh
26-Jan-2025
/3e-pcy3/3e-pcy3-43-t3-lig/3e-pcy3-43-t3-lig-orcasp 3e-pcy3-43-t3-lig-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2752.50348307; Eh
26-Jan-2025
/9e-pcbu3/9e-pcbu3-08-c3-boh3/9e-pcbu3-08-c3-boh3-orcasp 9e-pcbu3-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1724.77943964; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn02-ts-rxt-c1/3t-tbujohnphos-6cn02-ts-rxt-c1-opt 3t_tbujohnphos_6cn02_ts_rxt_c1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2050.22808640; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-20-ts-t3-t4/3aa-adbrettphos-20-ts-t3-t4-opt 3aa-adbrettphos-20-ts-t3-t4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2827.81769903; Eh
Results 3511-3520 of 5927 (Search time: 0.005 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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