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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-67-t4ob-h2o/3x-tbubrettphos-67-t4ob-h2o-orcasp 3x-tbubrettphos-67-t4ob-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2613.34114446; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-14-ts-t1-t2/3z-adjohnphos-14-ts-t1-t2-orcasp 3z-adjohnphos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2419.08759994; Eh
5-May-2025
/3e-pcy3/3e-pcy3-6omee05-ec2/3e-pcy3-6omee05-ec2-orcasp 3e_pcy3_6omee05_ec2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2231.79197137; Eh
26-Jan-2025
/3i-pad3/3i-pad3-09-c3/3i-pad3-09-c3-orcasp 3i-pad3-09-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2171.03380402; Eh
26-Jan-2025
/3r-xphos/3r-xphos-21-t4/3r-xphos-21-t4-orcasp 3r-xphos-21-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2287.35655070; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome17-ts-t2-t3/3m-cyjohnphos-6ome17-ts-t2-t3-opt 3m_cyjohnphos_6ome17_ts_t2_t3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2303.35722548; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-25-ts-t5-t6/3x-tbubrettphos-25-ts-t5-t6-opt 3x-tbubrettphos-25-ts-t5-t6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2616.17787456; Eh
5-May-2025
/3h-ptbu3/3h-ptbu3-6omee07-ts-ec2-ec3/3h-ptbu3-6omee07-ts-ec2-ec3-orcasp 3h_ptbu3_6omee07_ts_ec2_ec3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2076.45988335; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-14-ts-t1-t2/3v-tbudavephos-14-ts-t1-t2-orcasp 3v-tbudavephos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2089.54885735; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-55-tw-ref/3m-cyjohnphos-55-tw-ref-orcasp 3m-cyjohnphos-55-tw-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1626.35205462; Eh
Results 4261-4270 of 5927 (Search time: 0.007 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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